N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C29H30ClN3O5 — CID 23963919

IUPACN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1C(=O)Nc1ccc(Cl)c(CN(C(=O)c2ccc3c(c2)OCO3)C2CCC(N)CC2)c1
InChIInChI=1S/C29H30ClN3O5/c1-36-25-5-3-2-4-23(25)28(34)32-21-9-12-24(30)19(14-21)16-33(22-10-7-20(31)8-11-22)29(35)18-6-13-26-27(15-18)38-17-37-26/h2-6,9,12-15,20,22H,7-8,10-11,16-17,31H2,1H3,(H,32,34)
InChIKeyRDKZPOYPVKHZCV-UHFFFAOYSA-N
MW536.03 g/mol
LogP5.24
Rot. Bonds7

About N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23963919) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23963919
Molecular FormulaC29H30ClN3O5
Molecular Weight536.03 g/mol
Exact Mass535.19
IUPAC NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1C(=O)Nc1ccc(Cl)c(CN(C(=O)c2ccc3c(c2)OCO3)C2CCC(N)CC2)c1
InChIInChI=1S/C29H30ClN3O5/c1-36-25-5-3-2-4-23(25)28(34)32-21-9-12-24(30)19(14-21)16-33(22-10-7-20(31)8-11-22)29(35)18-6-13-26-27(15-18)38-17-37-26/h2-6,9,12-15,20,22H,7-8,10-11,16-17,31H2,1H3,(H,32,34)
InChIKeyRDKZPOYPVKHZCV-UHFFFAOYSA-N
XLogP5.24
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
CID 23825031
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23884328
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(1,3-benzodioxol-5-yl)-2-methoxy-5-phenylbenzamide
CID 110426304
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-cyclopropylbenzamide
CID 42724637
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16775406
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 23963919) is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1C(=O)Nc1ccc(Cl)c(CN(C(=O)c2ccc3c(c2)OCO3)C2CCC(N)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RDKZPOYPVKHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-36-25-5-3-2-4-23(25)28(34)32-21-9-12-24(30)19(14-21)16-33(22-10-7-20(31)8-11-22)29(35)18-6-13-26-27(15-18)38-17-37-26/h2-6,9,12-15,20,22H,7-8,10-11,16-17,31H2,1H3,(H,32,34).
What are the key properties of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23963919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).