4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide

C21H31ClN4O3 — CID 86949607

IUPAC4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)C1(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCOCC1
InChIInChI=1S/C21H31ClN4O3/c1-24(2)21(8-14-29-15-9-21)16-23-20(28)26-11-5-10-25(12-13-26)19(27)17-6-3-4-7-18(17)22/h3-4,6-7H,5,8-16H2,1-2H3,(H,23,28)
InChIKeyMKQWXHBNFRWOMW-UHFFFAOYSA-N
MW422.96 g/mol
LogP2.31
Rot. Bonds4

About 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide

4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 86949607) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID86949607
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)C1(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCOCC1
InChIInChI=1S/C21H31ClN4O3/c1-24(2)21(8-14-29-15-9-21)16-23-20(28)26-11-5-10-25(12-13-26)19(27)17-6-3-4-7-18(17)22/h3-4,6-7H,5,8-16H2,1-2H3,(H,23,28)
InChIKeyMKQWXHBNFRWOMW-UHFFFAOYSA-N
XLogP2.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide 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

4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
4-(2-chlorobenzoyl)-N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86970487
2-amino-N-[[4-(dimethylamino)oxan-4-yl]methyl]benzamide;dihydrochloride
CID 119947204
4-(2-chlorobenzoyl)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-1-carboxamide
CID 86952489
2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 91659714
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-chlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 86880037
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
CID 86895658
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 111520491

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide (CID 86949607) is 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide is CN(C)C1(CNC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)CCOCC1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is MKQWXHBNFRWOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-24(2)21(8-14-29-15-9-21)16-23-20(28)26-11-5-10-25(12-13-26)19(27)17-6-3-4-7-18(17)22/h3-4,6-7H,5,8-16H2,1-2H3,(H,23,28).
What are the key properties of 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide?
4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86949607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).