tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate

C23H40N6O2 — CID 111887321

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H40N6O2/c1-19(28-14-16-29(17-15-28)20-10-7-6-8-11-20)18-27-21(24-5)25-12-9-13-26-22(30)31-23(2,3)4/h6-8,10-11,19H,9,12-18H2,1-5H3,(H,26,30)(H2,24,25,27)
InChIKeyODFMRWRKXRCBQD-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.28
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111887321) has the molecular formula C23H40N6O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111887321
Molecular FormulaC23H40N6O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H40N6O2/c1-19(28-14-16-29(17-15-28)20-10-7-6-8-11-20)18-27-21(24-5)25-12-9-13-26-22(30)31-23(2,3)4/h6-8,10-11,19H,9,12-18H2,1-5H3,(H,26,30)(H2,24,25,27)
InChIKeyODFMRWRKXRCBQD-UHFFFAOYSA-N
XLogP2.28
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885039
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906202
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883887
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111645242
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111237365
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111963238
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate (CID 111887321) is tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is ODFMRWRKXRCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-19(28-14-16-29(17-15-28)20-10-7-6-8-11-20)18-27-21(24-5)25-12-9-13-26-22(30)31-23(2,3)4/h6-8,10-11,19H,9,12-18H2,1-5H3,(H,26,30)(H2,24,25,27).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).