3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate

C13H17N5O4 — CID 175090171

IUPAC3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
SMILESCOc1cc(C(N)=O)cc2nc(N)n(CCCOC(N)=O)c12
InChIInChI=1S/C13H17N5O4/c1-21-9-6-7(11(14)19)5-8-10(9)18(12(15)17-8)3-2-4-22-13(16)20/h5-6H,2-4H2,1H3,(H2,14,19)(H2,15,17)(H2,16,20)
InChIKeyKVSJKCFAMMTCFB-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.21
Rot. Bonds6

About 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate

3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate (PubChem CID 175090171) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate.

Molecular Properties

Compound Name3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
PubChem CID175090171
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
SMILESCOc1cc(C(N)=O)cc2nc(N)n(CCCOC(N)=O)c12
InChIInChI=1S/C13H17N5O4/c1-21-9-6-7(11(14)19)5-8-10(9)18(12(15)17-8)3-2-4-22-13(16)20/h5-6H,2-4H2,1H3,(H2,14,19)(H2,15,17)(H2,16,20)
InChIKeyKVSJKCFAMMTCFB-UHFFFAOYSA-N
XLogP0.21
TPSA148.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate?
The IUPAC name of 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate (CID 175090171) is 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate.
What is the SMILES notation for 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate?
The canonical SMILES for 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate is COc1cc(C(N)=O)cc2nc(N)n(CCCOC(N)=O)c12.
What is the InChIKey of 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate?
The InChIKey is KVSJKCFAMMTCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-21-9-6-7(11(14)19)5-8-10(9)18(12(15)17-8)3-2-4-22-13(16)20/h5-6H,2-4H2,1H3,(H2,14,19)(H2,15,17)(H2,16,20).
What are the key properties of 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate?
3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate has a molecular weight of 307.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate is sourced from PubChem (CID 175090171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).