benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene

C32H44ClN3O2 — CID 143852951

IUPACbenzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene
SMILESC=CC.CC.CCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)NCC1=O.c1ccccc1
InChIInChI=1S/C21H26ClN3O2.C6H6.C3H6.C2H6/c1-2-3-9-25-10-8-19(23-14-20(25)26)13-24-21(27)17-5-4-16-12-18(22)7-6-15(16)11-17;1-2-4-6-5-3-1;1-3-2;1-2/h4-7,11-12,19,23H,2-3,8-10,13-14H2,1H3,(H,24,27);1-6H;3H,1H2,2H3;1-2H3/t19-;;;/m0.../s1
InChIKeyNCYIWKRQLYZDJI-VLEZWVESSA-N
MW538.18 g/mol
LogP7.12
Rot. Bonds6

About benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene

benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene (PubChem CID 143852951) has the molecular formula C32H44ClN3O2 and a molecular weight of 538.18 g/mol. Its IUPAC name is benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene.

Molecular Properties

Compound Namebenzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene
PubChem CID143852951
Molecular FormulaC32H44ClN3O2
Molecular Weight538.18 g/mol
Exact Mass537.31
IUPAC Namebenzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene
SMILESC=CC.CC.CCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)NCC1=O.c1ccccc1
InChIInChI=1S/C21H26ClN3O2.C6H6.C3H6.C2H6/c1-2-3-9-25-10-8-19(23-14-20(25)26)13-24-21(27)17-5-4-16-12-18(22)7-6-15(16)11-17;1-2-4-6-5-3-1;1-3-2;1-2/h4-7,11-12,19,23H,2-3,8-10,13-14H2,1H3,(H,24,27);1-6H;3H,1H2,2H3;1-2H3/t19-;;;/m0.../s1
InChIKeyNCYIWKRQLYZDJI-VLEZWVESSA-N
XLogP7.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.18
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 70969314
N-[[(5S)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 70853363
N-[[(3S,5S)-3-butyl-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-3-(3-methylbutyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 87548685
N-[[(5S)-1-butyl-2-oxo-7-phenyl-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 147544932
N-[[(3R,5R)-3-[2-(butylsulfonylamino)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 127054361
6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897348
N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 127054312
N-[[(3R,5R)-3-(2-amino-2-methylpropyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 68719881
6-chloro-N-[[(3R,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 161313306
6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 68632940
6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054287
6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897153

Frequently Asked Questions

What is the IUPAC name of benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene?
The IUPAC name of benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene (CID 143852951) is benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene.
What is the SMILES notation for benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene?
The canonical SMILES for benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene is C=CC.CC.CCCCN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)NCC1=O.c1ccccc1.
What is the InChIKey of benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene?
The InChIKey is NCYIWKRQLYZDJI-VLEZWVESSA-N. The full InChI is InChI=1S/C21H26ClN3O2.C6H6.C3H6.C2H6/c1-2-3-9-25-10-8-19(23-14-20(25)26)13-24-21(27)17-5-4-16-12-18(22)7-6-15(16)11-17;1-2-4-6-5-3-1;1-3-2;1-2/h4-7,11-12,19,23H,2-3,8-10,13-14H2,1H3,(H,24,27);1-6H;3H,1H2,2H3;1-2H3/t19-;;;/m0.../s1.
What are the key properties of benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene?
benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene has a molecular weight of 538.18 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[[(5S)-1-butyl-2-oxo-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide;ethane;prop-1-ene is sourced from PubChem (CID 143852951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).