4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

C19H28ClN3O2 — CID 110811576

IUPAC4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-19(2,3)14-21-18(25)23-10-4-9-22(11-12-23)17(24)13-15-5-7-16(20)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyOOAANZJVZDZHMD-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.17
Rot. Bonds3

About 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811576) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID110811576
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-19(2,3)14-21-18(25)23-10-4-9-22(11-12-23)17(24)13-15-5-7-16(20)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,21,25)
InChIKeyOOAANZJVZDZHMD-UHFFFAOYSA-N
XLogP3.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-chlorophenyl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811573
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813882
4-[2-(4-chlorophenyl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110811575
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 86996669
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 110754954
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-piperidin-1-ylethanone
CID 170159866

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (CID 110811576) is 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is CC(C)(C)CNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OOAANZJVZDZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-19(2,3)14-21-18(25)23-10-4-9-22(11-12-23)17(24)13-15-5-7-16(20)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,21,25).
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).