N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid

C20H21N3O6 — CID 70055740

IUPACN-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid
SMILESCC(=O)c1ccccc1NC(=O)C1CCc2nc[nH]c2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H17N3O2.C4H4O4/c1-10(20)12-4-2-3-5-13(12)19-16(21)11-6-7-14-15(8-11)18-9-17-14;5-3(6)1-2-4(7)8/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyHOVXUZMJXKIFAX-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.07
Rot. Bonds5

About N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid

N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid (PubChem CID 70055740) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid
PubChem CID70055740
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid
SMILESCC(=O)c1ccccc1NC(=O)C1CCc2nc[nH]c2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H17N3O2.C4H4O4/c1-10(20)12-4-2-3-5-13(12)19-16(21)11-6-7-14-15(8-11)18-9-17-14;5-3(6)1-2-4(7)8/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,19,21);1-2H,(H,5,6)(H,7,8)
InChIKeyHOVXUZMJXKIFAX-UHFFFAOYSA-N
XLogP2.07
TPSA149.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 10683521
(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
CID 162323456
N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640075
but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 67758827
(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860
(5R)-N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661224
N-(2-carbamoylphenyl)-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640444
N-[4-(diethylamino)-2-methylphenyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640111
(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 18985205
N-(2-acetylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106703126
(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
N-cyclohexyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640002

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid?
The IUPAC name of N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid (CID 70055740) is N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid.
What is the SMILES notation for N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid?
The canonical SMILES for N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid is CC(=O)c1ccccc1NC(=O)C1CCc2nc[nH]c2C1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid?
The InChIKey is HOVXUZMJXKIFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C4H4O4/c1-10(20)12-4-2-3-5-13(12)19-16(21)11-6-7-14-15(8-11)18-9-17-14;5-3(6)1-2-4(7)8/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,19,21);1-2H,(H,5,6)(H,7,8).
What are the key properties of N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid?
N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid has a molecular weight of 399.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 70055740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).