N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide

C16H24N4O2 — CID 110813237

IUPACN-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-16(2,3)18-15(22)20-10-6-9-19(11-12-20)14(21)13-7-4-5-8-17-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,22)
InChIKeyBJMHUSORUGMNFW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.74
Rot. Bonds1

About N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813237) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID110813237
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC NameN-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-16(2,3)18-15(22)20-10-6-9-19(11-12-20)14(21)13-7-4-5-8-17-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,22)
InChIKeyBJMHUSORUGMNFW-UHFFFAOYSA-N
XLogP1.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110822407
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143410
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
N'-(piperidine-1-carbonyl)pyridine-2-carbohydrazide
CID 141057389
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide (CID 110813237) is N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BJMHUSORUGMNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-16(2,3)18-15(22)20-10-6-9-19(11-12-20)14(21)13-7-4-5-8-17-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,22).
What are the key properties of N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).