(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate

C18H22N4O3 — CID 174631697

IUPAC(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESNCc1ccc(-c2ncc(C(=O)OC3(C(N)=O)CCCCC3)[nH]2)cc1
InChIInChI=1S/C18H22N4O3/c19-10-12-4-6-13(7-5-12)15-21-11-14(22-15)16(23)25-18(17(20)24)8-2-1-3-9-18/h4-7,11H,1-3,8-10,19H2,(H2,20,24)(H,21,22)
InChIKeyRORWWLWLQIWCIE-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.88
Rot. Bonds5

About (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate

(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 174631697) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate
PubChem CID174631697
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate
SMILESNCc1ccc(-c2ncc(C(=O)OC3(C(N)=O)CCCCC3)[nH]2)cc1
InChIInChI=1S/C18H22N4O3/c19-10-12-4-6-13(7-5-12)15-21-11-14(22-15)16(23)25-18(17(20)24)8-2-1-3-9-18/h4-7,11H,1-3,8-10,19H2,(H2,20,24)(H,21,22)
InChIKeyRORWWLWLQIWCIE-UHFFFAOYSA-N
XLogP1.88
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate (CID 174631697) is (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate is NCc1ccc(-c2ncc(C(=O)OC3(C(N)=O)CCCCC3)[nH]2)cc1.
What is the InChIKey of (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is RORWWLWLQIWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-10-12-4-6-13(7-5-12)15-21-11-14(22-15)16(23)25-18(17(20)24)8-2-1-3-9-18/h4-7,11H,1-3,8-10,19H2,(H2,20,24)(H,21,22).
What are the key properties of (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate?
(1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 2-[4-(aminomethyl)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 174631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).