1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea

C14H21N7O2 — CID 164606173

IUPAC1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea
SMILESNC(=O)N(CCCn1ccnc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H21N7O2/c15-13(22)21(8-2-7-20-10-5-17-12-20)14(23)18-3-1-6-19-9-4-16-11-19/h4-5,9-12H,1-3,6-8H2,(H2,15,22)(H,18,23)
InChIKeyRQRSFPARZCSRAT-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.65
Rot. Bonds8

About 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea

1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea (PubChem CID 164606173) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea
PubChem CID164606173
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea
SMILESNC(=O)N(CCCn1ccnc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H21N7O2/c15-13(22)21(8-2-7-20-10-5-17-12-20)14(23)18-3-1-6-19-9-4-16-11-19/h4-5,9-12H,1-3,6-8H2,(H2,15,22)(H,18,23)
InChIKeyRQRSFPARZCSRAT-UHFFFAOYSA-N
XLogP0.65
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-ylpropylurea
CID 22179621
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
CID 61184302
3-amino-3-hydroxyimino-N-(3-imidazol-1-ylpropyl)-2,2-dimethylpropanamide
CID 76920009
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
2-imidazol-1-ylethylurea
CID 61061185
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
CID 63646315
2,2,2-trifluoro-N-(6-imidazol-1-ylhexyl)acetamide
CID 110443177
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea (CID 164606173) is 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea is NC(=O)N(CCCn1ccnc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea?
The InChIKey is RQRSFPARZCSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c15-13(22)21(8-2-7-20-10-5-17-12-20)14(23)18-3-1-6-19-9-4-16-11-19/h4-5,9-12H,1-3,6-8H2,(H2,15,22)(H,18,23).
What are the key properties of 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea?
1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea has a molecular weight of 319.37 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 164606173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).