1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide

C12H22N4O2 — CID 173085160

IUPAC1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide
SMILESCCC(COC)NCCCn1ccnc1C(N)=O
InChIInChI=1S/C12H22N4O2/c1-3-10(9-18-2)14-5-4-7-16-8-6-15-12(16)11(13)17/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,17)
InChIKeyPKWQAPXWGGDQMW-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.39
Rot. Bonds9

About 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide

1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide (PubChem CID 173085160) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide
PubChem CID173085160
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide
SMILESCCC(COC)NCCCn1ccnc1C(N)=O
InChIInChI=1S/C12H22N4O2/c1-3-10(9-18-2)14-5-4-7-16-8-6-15-12(16)11(13)17/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,17)
InChIKeyPKWQAPXWGGDQMW-UHFFFAOYSA-N
XLogP0.39
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide?
The IUPAC name of 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide (CID 173085160) is 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide.
What is the SMILES notation for 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide?
The canonical SMILES for 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide is CCC(COC)NCCCn1ccnc1C(N)=O.
What is the InChIKey of 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide?
The InChIKey is PKWQAPXWGGDQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-10(9-18-2)14-5-4-7-16-8-6-15-12(16)11(13)17/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,17).
What are the key properties of 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide?
1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxybutan-2-ylamino)propyl]imidazole-2-carboxamide is sourced from PubChem (CID 173085160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).