N-(4-imidazol-1-ylbutyl)but-2-enamide

C11H17N3O — CID 78968417

IUPACN-(4-imidazol-1-ylbutyl)but-2-enamide
SMILESCC=CC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H17N3O/c1-2-5-11(15)13-6-3-4-8-14-9-7-12-10-14/h2,5,7,9-10H,3-4,6,8H2,1H3,(H,13,15)
InChIKeyKAWAYJYLJSPYMJ-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.36
Rot. Bonds6

About N-(4-imidazol-1-ylbutyl)but-2-enamide

N-(4-imidazol-1-ylbutyl)but-2-enamide (PubChem CID 78968417) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)but-2-enamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)but-2-enamide
PubChem CID78968417
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-(4-imidazol-1-ylbutyl)but-2-enamide
SMILESCC=CC(=O)NCCCCn1ccnc1
InChIInChI=1S/C11H17N3O/c1-2-5-11(15)13-6-3-4-8-14-9-7-12-10-14/h2,5,7,9-10H,3-4,6,8H2,1H3,(H,13,15)
InChIKeyKAWAYJYLJSPYMJ-UHFFFAOYSA-N
XLogP1.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
3-imidazol-1-ylpropylurea
CID 22179621
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)but-2-enamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)but-2-enamide (CID 78968417) is N-(4-imidazol-1-ylbutyl)but-2-enamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)but-2-enamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)but-2-enamide is CC=CC(=O)NCCCCn1ccnc1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)but-2-enamide?
The InChIKey is KAWAYJYLJSPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-5-11(15)13-6-3-4-8-14-9-7-12-10-14/h2,5,7,9-10H,3-4,6,8H2,1H3,(H,13,15).
What are the key properties of N-(4-imidazol-1-ylbutyl)but-2-enamide?
N-(4-imidazol-1-ylbutyl)but-2-enamide has a molecular weight of 207.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)but-2-enamide is sourced from PubChem (CID 78968417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).