2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride

C9H15Cl2N3O — CID 146083026

IUPAC2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
SMILESCl.O=C(CCl)NCCCCn1ccnc1
InChIInChI=1S/C9H14ClN3O.ClH/c10-7-9(14)12-3-1-2-5-13-6-4-11-8-13;/h4,6,8H,1-3,5,7H2,(H,12,14);1H
InChIKeyFYEOOESRHUSSNE-UHFFFAOYSA-N
MW252.14 g/mol
LogP1.44
Rot. Bonds6

About 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride

2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride (PubChem CID 146083026) has the molecular formula C9H15Cl2N3O and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
PubChem CID146083026
Molecular FormulaC9H15Cl2N3O
Molecular Weight252.14 g/mol
Exact Mass251.06
IUPAC Name2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
SMILESCl.O=C(CCl)NCCCCn1ccnc1
InChIInChI=1S/C9H14ClN3O.ClH/c10-7-9(14)12-3-1-2-5-13-6-4-11-8-13;/h4,6,8H,1-3,5,7H2,(H,12,14);1H
InChIKeyFYEOOESRHUSSNE-UHFFFAOYSA-N
XLogP1.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(6-imidazol-1-ylhexyl)acetamide
CID 110444916
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
3-imidazol-1-ylpropylurea
CID 22179621
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
2-(2-aminoethoxy)-N-(4-imidazol-1-ylbutyl)acetamide
CID 79478466
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride?
The IUPAC name of 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride (CID 146083026) is 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride is Cl.O=C(CCl)NCCCCn1ccnc1.
What is the InChIKey of 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride?
The InChIKey is FYEOOESRHUSSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O.ClH/c10-7-9(14)12-3-1-2-5-13-6-4-11-8-13;/h4,6,8H,1-3,5,7H2,(H,12,14);1H.
What are the key properties of 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride?
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride has a molecular weight of 252.14 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride is sourced from PubChem (CID 146083026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).