(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide

C22H28ClN3O3 — CID 95775566

IUPAC(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCN(Cc3ccccc3)C[C@@H]2C)c(OC)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-16-14-25(15-17-8-5-4-6-9-17)10-7-11-26(16)22(27)24-19-13-20(28-2)18(23)12-21(19)29-3/h4-6,8-9,12-13,16H,7,10-11,14-15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyWOBRXMGDTGSBIN-INIZCTEOSA-N
MW417.94 g/mol
LogP4.49
Rot. Bonds5

About (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide

(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide (PubChem CID 95775566) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide
PubChem CID95775566
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCN(Cc3ccccc3)C[C@@H]2C)c(OC)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-16-14-25(15-17-8-5-4-6-9-17)10-7-11-26(16)22(27)24-19-13-20(28-2)18(23)12-21(19)29-3/h4-6,8-9,12-13,16H,7,10-11,14-15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyWOBRXMGDTGSBIN-INIZCTEOSA-N
XLogP4.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
N-(4-chloro-2,5-dimethoxyphenyl)-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38101127
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
4-benzyl-2-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
CID 136528969
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
(2S)-N-(2-methoxy-5-phenylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 125162998
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45012607
4-benzyl-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-8-yl)piperazine-1-carboxamide
CID 166394818
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17378547

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide (CID 95775566) is (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide is COc1cc(NC(=O)N2CCCN(Cc3ccccc3)C[C@@H]2C)c(OC)cc1Cl.
What is the InChIKey of (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is WOBRXMGDTGSBIN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-16-14-25(15-17-8-5-4-6-9-17)10-7-11-26(16)22(27)24-19-13-20(28-2)18(23)12-21(19)29-3/h4-6,8-9,12-13,16H,7,10-11,14-15H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide?
(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95775566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).