2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide

C13H14N4O2 — CID 47157501

IUPAC2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N4O2/c1-3-6-14-12(18)8(2)15-9-4-5-10-11(7-9)17-13(19)16-10/h1,4-5,7-8,15H,6H2,2H3,(H,14,18)(H2,16,17,19)
InChIKeyNTDXNSDWNNQXPD-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.41
Rot. Bonds4

About 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide

2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide (PubChem CID 47157501) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
PubChem CID47157501
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N4O2/c1-3-6-14-12(18)8(2)15-9-4-5-10-11(7-9)17-13(19)16-10/h1,4-5,7-8,15H,6H2,2H3,(H,14,18)(H2,16,17,19)
InChIKeyNTDXNSDWNNQXPD-UHFFFAOYSA-N
XLogP0.41
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 55118922
(2R)-2-(4-bromoanilino)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9273871
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749
4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
CID 43112981
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 43113643
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
2-[(6-methoxy-3-pyridinyl)amino]-N-prop-2-ynylpropanamide
CID 43114033
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248740
(2S)-N-(4-fluorophenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanamide
CID 37309732
(2R)-2-(2-methoxyanilino)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9274065

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide (CID 47157501) is 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide?
The InChIKey is NTDXNSDWNNQXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-3-6-14-12(18)8(2)15-9-4-5-10-11(7-9)17-13(19)16-10/h1,4-5,7-8,15H,6H2,2H3,(H,14,18)(H2,16,17,19).
What are the key properties of 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide?
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide has a molecular weight of 258.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).