tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate

C33H47N3O4 — CID 140620026

IUPACtert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)OC(C)(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C33H47N3O4/c1-23-18-28(13-10-27(23)22-36-17-16-34-24(2)21-36)35(6)32(38)26-11-14-29(15-12-26)39-30-9-7-8-25(19-30)20-31(37)40-33(3,4)5/h7-10,13,18-19,24,26,29,34H,11-12,14-17,20-22H2,1-6H3/t24-,26?,29?/m0/s1
InChIKeyPCCHHQCIEZBMJW-VSRGENKSSA-N
MW549.76 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate

tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate (PubChem CID 140620026) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
PubChem CID140620026
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Nametert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)OC(C)(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C33H47N3O4/c1-23-18-28(13-10-27(23)22-36-17-16-34-24(2)21-36)35(6)32(38)26-11-14-29(15-12-26)39-30-9-7-8-25(19-30)20-31(37)40-33(3,4)5/h7-10,13,18-19,24,26,29,34H,11-12,14-17,20-22H2,1-6H3/t24-,26?,29?/m0/s1
InChIKeyPCCHHQCIEZBMJW-VSRGENKSSA-N
XLogP5.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 56961017
4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56961016
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
CID 147920412
4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 147264658
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700730
1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 174763431
3-(3-cyclopentyloxyphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580262
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate (CID 140620026) is tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate is Cc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)OC(C)(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
The InChIKey is PCCHHQCIEZBMJW-VSRGENKSSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-23-18-28(13-10-27(23)22-36-17-16-34-24(2)21-36)35(6)32(38)26-11-14-29(15-12-26)39-30-9-7-8-25(19-30)20-31(37)40-33(3,4)5/h7-10,13,18-19,24,26,29,34H,11-12,14-17,20-22H2,1-6H3/t24-,26?,29?/m0/s1.
What are the key properties of tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate?
tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate has a molecular weight of 549.76 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate is sourced from PubChem (CID 140620026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).