3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide

C17H18N4O2 — CID 66831579

IUPAC3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNCCn1c(=O)[nH]c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C17H18N4O2/c18-8-9-21-15-10-13(6-7-14(15)20-17(21)23)16(22)19-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,22)(H,20,23)
InChIKeyKXMUNEBHQFEAGP-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.22
Rot. Bonds5

About 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide

3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide (PubChem CID 66831579) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide
PubChem CID66831579
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNCCn1c(=O)[nH]c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C17H18N4O2/c18-8-9-21-15-10-13(6-7-14(15)20-17(21)23)16(22)19-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,22)(H,20,23)
InChIKeyKXMUNEBHQFEAGP-UHFFFAOYSA-N
XLogP1.22
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide?
The IUPAC name of 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide (CID 66831579) is 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide is NCCn1c(=O)[nH]c2ccc(C(=O)NCc3ccccc3)cc21.
What is the InChIKey of 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide?
The InChIKey is KXMUNEBHQFEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c18-8-9-21-15-10-13(6-7-14(15)20-17(21)23)16(22)19-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,22)(H,20,23).
What are the key properties of 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide?
3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 66831579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).