methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate

C37H42N6O3 — CID 23736689

IUPACmethyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)c3ccccc3)c2)c1)C1CCC(N)CC1
InChIInChI=1S/C37H42N6O3/c1-46-37(45)43(32-16-14-31(38)15-17-32)26-27-8-7-11-29(24-27)30-13-18-34(33(25-30)40-36(44)28-9-3-2-4-10-28)41-20-22-42(23-21-41)35-12-5-6-19-39-35/h2-13,18-19,24-25,31-32H,14-17,20-23,26,38H2,1H3,(H,40,44)
InChIKeyRWARCEVWIOBNCJ-UHFFFAOYSA-N
MW618.78 g/mol
LogP6.17
Rot. Bonds8

About methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate

methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate (PubChem CID 23736689) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
PubChem CID23736689
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Namemethyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)c3ccccc3)c2)c1)C1CCC(N)CC1
InChIInChI=1S/C37H42N6O3/c1-46-37(45)43(32-16-14-31(38)15-17-32)26-27-8-7-11-29(24-27)30-13-18-34(33(25-30)40-36(44)28-9-3-2-4-10-28)41-20-22-42(23-21-41)35-12-5-6-19-39-35/h2-13,18-19,24-25,31-32H,14-17,20-23,26,38H2,1H3,(H,40,44)
InChIKeyRWARCEVWIOBNCJ-UHFFFAOYSA-N
XLogP6.17
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
CID 23853434
methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 23824913
3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23906318
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate
CID 23989663
N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-[3-(dimethylamino)propyl-methylamino]phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 23885100
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
CID 23995144
N-cyclopropyl-N-[(3-methylphenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 86983807

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate (CID 23736689) is methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate is COC(=O)N(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)c3ccccc3)c2)c1)C1CCC(N)CC1.
What is the InChIKey of methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate?
The InChIKey is RWARCEVWIOBNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-46-37(45)43(32-16-14-31(38)15-17-32)26-27-8-7-11-29(24-27)30-13-18-34(33(25-30)40-36(44)28-9-3-2-4-10-28)41-20-22-42(23-21-41)35-12-5-6-19-39-35/h2-13,18-19,24-25,31-32H,14-17,20-23,26,38H2,1H3,(H,40,44).
What are the key properties of methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate?
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate has a molecular weight of 618.78 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23736689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).