methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate

C30H42N4O3 — CID 23989663

IUPACmethyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate
SMILESCCCCN(C)c1ccc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)cc1NC(=O)C1CC1
InChIInChI=1S/C30H42N4O3/c1-4-5-17-33(2)28-16-11-24(19-27(28)32-29(35)22-9-10-22)23-8-6-7-21(18-23)20-34(30(36)37-3)26-14-12-25(31)13-15-26/h6-8,11,16,18-19,22,25-26H,4-5,9-10,12-15,17,20,31H2,1-3H3,(H,32,35)
InChIKeySJYKKVDIPACPNV-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.78
Rot. Bonds10

About methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate

methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate (PubChem CID 23989663) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate
PubChem CID23989663
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Namemethyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate
SMILESCCCCN(C)c1ccc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)cc1NC(=O)C1CC1
InChIInChI=1S/C30H42N4O3/c1-4-5-17-33(2)28-16-11-24(19-27(28)32-29(35)22-9-10-22)23-8-6-7-21(18-23)20-34(30(36)37-3)26-14-12-25(31)13-15-26/h6-8,11,16,18-19,22,25-26H,4-5,9-10,12-15,17,20,31H2,1-3H3,(H,32,35)
InChIKeySJYKKVDIPACPNV-UHFFFAOYSA-N
XLogP5.78
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate (CID 23989663) is methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate is CCCCN(C)c1ccc(-c2cccc(CN(C(=O)OC)C3CCC(N)CC3)c2)cc1NC(=O)C1CC1.
What is the InChIKey of methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate?
The InChIKey is SJYKKVDIPACPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-4-5-17-33(2)28-16-11-24(19-27(28)32-29(35)22-9-10-22)23-8-6-7-21(18-23)20-34(30(36)37-3)26-14-12-25(31)13-15-26/h6-8,11,16,18-19,22,25-26H,4-5,9-10,12-15,17,20,31H2,1-3H3,(H,32,35).
What are the key properties of methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate?
methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate has a molecular weight of 506.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-aminocyclohexyl)-N-[[3-[4-[butyl(methyl)amino]-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23989663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).