(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine

C19H29N3O4 — CID 20840844

IUPAC(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine
SMILESCCn1cnc2c1CCC(NC1CCCCC1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H25N3.C4H4O4/c1-2-18-11-16-14-10-13(8-9-15(14)18)17-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h11-13,17H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXLMVNKQXNXNOF-WLHGVMLRSA-N
MW363.46 g/mol
LogP2.39
Rot. Bonds5

About (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine

(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine (PubChem CID 20840844) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine
PubChem CID20840844
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine
SMILESCCn1cnc2c1CCC(NC1CCCCC1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H25N3.C4H4O4/c1-2-18-11-16-14-10-13(8-9-15(14)18)17-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h11-13,17H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXLMVNKQXNXNOF-WLHGVMLRSA-N
XLogP2.39
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-3-propan-2-ylurea
CID 3063049
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
(5R)-5-(cycloheptylamino)-N,N-dimethyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26231873
[5-(cycloheptylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45164358
5-(cyclohexylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162719
(5S)-5-(cyclopentylamino)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26226882
1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56711868
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
(5S)-1-(cyclohexylmethyl)-5-(cyclopropylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26229502
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine (CID 20840844) is (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine is CCn1cnc2c1CCC(NC1CCCCC1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine?
The InChIKey is HXLMVNKQXNXNOF-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H25N3.C4H4O4/c1-2-18-11-16-14-10-13(8-9-15(14)18)17-12-6-4-3-5-7-12;5-3(6)1-2-4(7)8/h11-13,17H,2-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine?
(E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine has a molecular weight of 363.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-cyclohexyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine is sourced from PubChem (CID 20840844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).