N-(3-methylbutyl)-4H-azepine-5-carboxamide

C12H18N2O — CID 156733129

IUPACN-(3-methylbutyl)-4H-azepine-5-carboxamide
SMILESCC(C)CCNC(=O)C1=CC=NC=CC1
InChIInChI=1S/C12H18N2O/c1-10(2)5-9-14-12(15)11-4-3-7-13-8-6-11/h3,6-8,10H,4-5,9H2,1-2H3,(H,14,15)
InChIKeyVZXIAIJHDFQLLM-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.06
Rot. Bonds4

About N-(3-methylbutyl)-4H-azepine-5-carboxamide

N-(3-methylbutyl)-4H-azepine-5-carboxamide (PubChem CID 156733129) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-(3-methylbutyl)-4H-azepine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4H-azepine-5-carboxamide
PubChem CID156733129
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-(3-methylbutyl)-4H-azepine-5-carboxamide
SMILESCC(C)CCNC(=O)C1=CC=NC=CC1
InChIInChI=1S/C12H18N2O/c1-10(2)5-9-14-12(15)11-4-3-7-13-8-6-11/h3,6-8,10H,4-5,9H2,1-2H3,(H,14,15)
InChIKeyVZXIAIJHDFQLLM-UHFFFAOYSA-N
XLogP2.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
CID 142213042
N-[(Z)-3-(ethenyliminomethyl)pent-3-enyl]-3-methylbut-3-enamide
CID 144603700
N-pentyl-3H-azepine-4-carboxamide
CID 142213043
(Z)-N-[(Z)-5-(ethylideneamino)-3-ethynylpent-4-enyl]-2-methylidenepent-3-enamide
CID 143447036
(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one
CID 155705822
[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate
CID 156733131
(2E,3Z)-N-ethyl-2,3-bis(prop-2-enylidene)pyridine-4-carboxamide
CID 171559180

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4H-azepine-5-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4H-azepine-5-carboxamide (CID 156733129) is N-(3-methylbutyl)-4H-azepine-5-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4H-azepine-5-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4H-azepine-5-carboxamide is CC(C)CCNC(=O)C1=CC=NC=CC1.
What is the InChIKey of N-(3-methylbutyl)-4H-azepine-5-carboxamide?
The InChIKey is VZXIAIJHDFQLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(2)5-9-14-12(15)11-4-3-7-13-8-6-11/h3,6-8,10H,4-5,9H2,1-2H3,(H,14,15).
What are the key properties of N-(3-methylbutyl)-4H-azepine-5-carboxamide?
N-(3-methylbutyl)-4H-azepine-5-carboxamide has a molecular weight of 206.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4H-azepine-5-carboxamide is sourced from PubChem (CID 156733129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).