tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate

C52H66N10O8 — CID 159426597

IUPACtert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1c(CNC(=O)OCc2ccccc2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.Cn1c(CNC(=O)OCc2ccccc2)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/2C26H33N5O4/c1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)28-22(29(20)4)17-27-24(32)34-18-19-9-6-5-7-10-19;1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)29(4)22(28-20)17-27-24(32)34-18-19-9-6-5-7-10-19/h2*5-12H,13-18H2,1-4H3,(H,27,32)
InChIKeyLQKZEARBJWWLHZ-UHFFFAOYSA-N
MW959.16 g/mol
LogP8.11
Rot. Bonds10

About tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 159426597) has the molecular formula C52H66N10O8 and a molecular weight of 959.16 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
PubChem CID159426597
Molecular FormulaC52H66N10O8
Molecular Weight959.16 g/mol
Exact Mass958.51
IUPAC Nametert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCn1c(CNC(=O)OCc2ccccc2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.Cn1c(CNC(=O)OCc2ccccc2)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/2C26H33N5O4/c1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)28-22(29(20)4)17-27-24(32)34-18-19-9-6-5-7-10-19;1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)29(4)22(28-20)17-27-24(32)34-18-19-9-6-5-7-10-19/h2*5-12H,13-18H2,1-4H3,(H,27,32)
InChIKeyLQKZEARBJWWLHZ-UHFFFAOYSA-N
XLogP8.11
TPSA177.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
[2-(2-Phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 4-(1-benzylbenzimidazol-2-yl)piperazine-1-carboxylate
CID 73292571
benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
CID 25133961
benzyl 2-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 18354409
Benzyl [2-cyclohexyl-6-(diethylamino)-1H-benzimidazol-5-yl]carbamate
CID 25101002
benzyl N-(2-cyclohexyl-6-pyrrolidin-1-yl-3H-benzimidazol-5-yl)carbamate
CID 50994379
2-[1-(1-Benzyloxycarbonylpiperidin-4-yl)methyl-amino]-4-[benzimidazol-1-yl]pyrimidine
CID 9803404
benzyl 2-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867984
benzyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-benzimidazol-4-yl]carbamate
CID 71660265
benzyl N-[2-cyclohexyl-6-(dipropylamino)-1H-benzimidazol-5-yl]carbamate
CID 71738249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate (CID 159426597) is tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate is Cn1c(CNC(=O)OCc2ccccc2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.Cn1c(CNC(=O)OCc2ccccc2)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?
The InChIKey is LQKZEARBJWWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33N5O4/c1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)28-22(29(20)4)17-27-24(32)34-18-19-9-6-5-7-10-19;1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)29(4)22(28-20)17-27-24(32)34-18-19-9-6-5-7-10-19/h2*5-12H,13-18H2,1-4H3,(H,27,32).
What are the key properties of tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 959.16 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159426597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).