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

C20H31N3O2 — CID 110811542

IUPAC4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H31N3O2/c1-15-7-8-17(13-16(15)2)18(24)22-9-6-10-23(12-11-22)19(25)21-14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3,(H,21,25)
InChIKeyAMJVLPRKDJXSOY-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.21
Rot. Bonds2

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

4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811542) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID110811542
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H31N3O2/c1-15-7-8-17(13-16(15)2)18(24)22-9-6-10-23(12-11-22)19(25)21-14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3,(H,21,25)
InChIKeyAMJVLPRKDJXSOY-UHFFFAOYSA-N
XLogP3.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.21
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-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
4-(3,4-difluorobenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110810845
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
4-(4-methoxy-3-methylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812267
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
4-(4-bromo-3-methylbenzoyl)-N-ethylpiperazine-1-carboxamide
CID 115769535
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide (CID 110811542) is 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is Cc1ccc(C(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is AMJVLPRKDJXSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-7-8-17(13-16(15)2)18(24)22-9-6-10-23(12-11-22)19(25)21-14-20(3,4)5/h7-8,13H,6,9-12,14H2,1-5H3,(H,21,25).
What are the key properties of 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide?
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).