N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

C25H29N3O4 — CID 23884328

IUPACN-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCC(N(Cc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(=O)C2CC2)CC1
InChIInChI=1S/C25H29N3O4/c26-19-7-9-21(10-8-19)28(25(30)17-4-5-17)14-16-2-1-3-20(12-16)27-24(29)18-6-11-22-23(13-18)32-15-31-22/h1-3,6,11-13,17,19,21H,4-5,7-10,14-15,26H2,(H,27,29)
InChIKeyGWJVUPCIOTVVDC-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.68
Rot. Bonds6

About N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23884328) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23884328
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCC(N(Cc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(=O)C2CC2)CC1
InChIInChI=1S/C25H29N3O4/c26-19-7-9-21(10-8-19)28(25(30)17-4-5-17)14-16-2-1-3-20(12-16)27-24(29)18-6-11-22-23(13-18)32-15-31-22/h1-3,6,11-13,17,19,21H,4-5,7-10,14-15,26H2,(H,27,29)
InChIKeyGWJVUPCIOTVVDC-UHFFFAOYSA-N
XLogP3.68
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 23823774
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23796763
N-(4-aminocyclohexyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,5-difluorobenzamide
CID 23762833
N-[5-[3-[[(4-aminocyclohexyl)-(2-phenylacetyl)amino]methyl]phenyl]-2-[butyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828434
N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23987825
N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23995638
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23884328) is N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is NC1CCC(N(Cc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(=O)C2CC2)CC1.
What is the InChIKey of N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GWJVUPCIOTVVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c26-19-7-9-21(10-8-19)28(25(30)17-4-5-17)14-16-2-1-3-20(12-16)27-24(29)18-6-11-22-23(13-18)32-15-31-22/h1-3,6,11-13,17,19,21H,4-5,7-10,14-15,26H2,(H,27,29).
What are the key properties of N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).