4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

C18H26ClN3O2 — CID 110811621

IUPAC4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-18(2,3)13-20-17(24)22-9-5-8-21(10-11-22)16(23)14-6-4-7-15(19)12-14/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,24)
InChIKeyGWLHLMNORBDYPJ-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.24
Rot. Bonds2

About 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide

4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811621) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID110811621
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-18(2,3)13-20-17(24)22-9-5-8-21(10-11-22)16(23)14-6-4-7-15(19)12-14/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,24)
InChIKeyGWLHLMNORBDYPJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811542
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
4-(3-chlorophenyl)sulfonyl-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110811211
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119747881
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119747878

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (CID 110811621) is 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is CC(C)(C)CNC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GWLHLMNORBDYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-18(2,3)13-20-17(24)22-9-5-8-21(10-11-22)16(23)14-6-4-7-15(19)12-14/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,20,24).
What are the key properties of 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 351.88 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).