(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C12H18N4O2 — CID 100662860

IUPAC(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C12H18N4O2/c1-8(17)13-4-5-14-12(18)9-2-3-10-11(6-9)16-7-15-10/h7,9H,2-6H2,1H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m1/s1
InChIKeyODJMMZDAXQVESR-SECBINFHSA-N
MW250.30 g/mol
LogP-0.23
Rot. Bonds4

About (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100662860) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100662860
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C12H18N4O2/c1-8(17)13-4-5-14-12(18)9-2-3-10-11(6-9)16-7-15-10/h7,9H,2-6H2,1H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m1/s1
InChIKeyODJMMZDAXQVESR-SECBINFHSA-N
XLogP-0.23
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100662860) is (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is CC(=O)NCCNC(=O)[C@@H]1CCc2nc[nH]c2C1.
What is the InChIKey of (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is ODJMMZDAXQVESR-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(17)13-4-5-14-12(18)9-2-3-10-11(6-9)16-7-15-10/h7,9H,2-6H2,1H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m1/s1.
What are the key properties of (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100662860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).