N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide

C22H28N4O2 — CID 59143410

IUPACN-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-3-17(2)18-8-10-19(11-9-18)24-22(28)26-14-6-13-25(15-16-26)21(27)20-7-4-5-12-23-20/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,24,28)
InChIKeyKCVZIWRAZZXIAB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.98
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143410) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143410
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C22H28N4O2/c1-3-17(2)18-8-10-19(11-9-18)24-22(28)26-14-6-13-25(15-16-26)21(27)20-7-4-5-12-23-20/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,24,28)
InChIKeyKCVZIWRAZZXIAB-UHFFFAOYSA-N
XLogP3.98
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 42905627
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143459
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813237
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
N-(4-butan-2-ylphenyl)-4-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159063682
N-butan-2-yl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 134049016
4-benzoyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112838505
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761276
[4-(1-aminobutan-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 55201001

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide (CID 59143410) is N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide is CCC(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KCVZIWRAZZXIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-17(2)18-8-10-19(11-9-18)24-22(28)26-14-6-13-25(15-16-26)21(27)20-7-4-5-12-23-20/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,24,28).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).