N-pentyl-3H-azepine-4-carboxamide

C12H18N2O — CID 142213043

IUPACN-pentyl-3H-azepine-4-carboxamide
SMILESCCCCCNC(=O)C1=CC=CN=CC1
InChIInChI=1S/C12H18N2O/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyZVGJGAYZYOOANO-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.21
Rot. Bonds5

About N-pentyl-3H-azepine-4-carboxamide

N-pentyl-3H-azepine-4-carboxamide (PubChem CID 142213043) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-pentyl-3H-azepine-4-carboxamide.

Molecular Properties

Compound NameN-pentyl-3H-azepine-4-carboxamide
PubChem CID142213043
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-pentyl-3H-azepine-4-carboxamide
SMILESCCCCCNC(=O)C1=CC=CN=CC1
InChIInChI=1S/C12H18N2O/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyZVGJGAYZYOOANO-UHFFFAOYSA-N
XLogP2.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
CID 123513841
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
(E)-N-(3,4-dihydropyridin-5-ylmethyl)-3-(4-methylcyclohexa-2,4-dien-1-yl)prop-2-enamide
CID 142006790
molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
CID 142213042
N-(3H-azepin-4-ylmethyl)acetamide
CID 143108270
N-[2-(3H-azepin-4-yl)ethyl]-2,2-dimethylpropanamide;ethane
CID 143529180
ethane;5-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]-1,2,3,4-tetrahydroazepin-7-one
CID 145197942
N-(3-methylbutyl)-4H-azepine-5-carboxamide
CID 156733129
2-methylidene-N-[(5Z)-5-(methyliminomethyl)octa-5,7-dien-2-yl]butanamide
CID 170343469
3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one
CID 171101127
3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one;ethane
CID 171101140
5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]iminoethyl]-N,N-dimethylcyclohepta-1,4,6-triene-1-carboxamide
CID 173773096

Frequently Asked Questions

What is the IUPAC name of N-pentyl-3H-azepine-4-carboxamide?
The IUPAC name of N-pentyl-3H-azepine-4-carboxamide (CID 142213043) is N-pentyl-3H-azepine-4-carboxamide.
What is the SMILES notation for N-pentyl-3H-azepine-4-carboxamide?
The canonical SMILES for N-pentyl-3H-azepine-4-carboxamide is CCCCCNC(=O)C1=CC=CN=CC1.
What is the InChIKey of N-pentyl-3H-azepine-4-carboxamide?
The InChIKey is ZVGJGAYZYOOANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-3-4-9-14-12(15)11-6-5-8-13-10-7-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,14,15).
What are the key properties of N-pentyl-3H-azepine-4-carboxamide?
N-pentyl-3H-azepine-4-carboxamide has a molecular weight of 206.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-3H-azepine-4-carboxamide is sourced from PubChem (CID 142213043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).