ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne

C21H29N3O2 — CID 142262331

IUPACethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne
SMILESC#CC.C/C=C\C(=C(/C)N)c1nc2c(C(=O)OCC)cccc2[nH]1.CC
InChIInChI=1S/C16H19N3O2.C3H4.C2H6/c1-4-7-11(10(3)17)15-18-13-9-6-8-12(14(13)19-15)16(20)21-5-2;1-3-2;1-2/h4,6-9H,5,17H2,1-3H3,(H,18,19);1H,2H3;1-2H3/b7-4-,11-10-;;
InChIKeyTUBHFKULGKUFRK-PSTWVLAASA-N
MW355.48 g/mol
LogP4.67
Rot. Bonds4

About ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne

ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne (PubChem CID 142262331) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne.

Molecular Properties

Compound Nameethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne
PubChem CID142262331
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne
SMILESC#CC.C/C=C\C(=C(/C)N)c1nc2c(C(=O)OCC)cccc2[nH]1.CC
InChIInChI=1S/C16H19N3O2.C3H4.C2H6/c1-4-7-11(10(3)17)15-18-13-9-6-8-12(14(13)19-15)16(20)21-5-2;1-3-2;1-2/h4,6-9H,5,17H2,1-3H3,(H,18,19);1H,2H3;1-2H3/b7-4-,11-10-;;
InChIKeyTUBHFKULGKUFRK-PSTWVLAASA-N
XLogP4.67
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
CID 83422569
ethyl 2-sulfamoyl-1H-benzimidazole-4-carboxylate
CID 18354850
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
ethyl 2H-benzotriazole-4-carboxylate
CID 14534407
4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide
CID 68973275
ethyl 1,3-benzoxazole-4-carboxylate
CID 131699993

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne?
The IUPAC name of ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne (CID 142262331) is ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne.
What is the SMILES notation for ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne?
The canonical SMILES for ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne is C#CC.C/C=C\C(=C(/C)N)c1nc2c(C(=O)OCC)cccc2[nH]1.CC.
What is the InChIKey of ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne?
The InChIKey is TUBHFKULGKUFRK-PSTWVLAASA-N. The full InChI is InChI=1S/C16H19N3O2.C3H4.C2H6/c1-4-7-11(10(3)17)15-18-13-9-6-8-12(14(13)19-15)16(20)21-5-2;1-3-2;1-2/h4,6-9H,5,17H2,1-3H3,(H,18,19);1H,2H3;1-2H3/b7-4-,11-10-;;.
What are the key properties of ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne?
ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne has a molecular weight of 355.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-1H-benzimidazole-4-carboxylate;prop-1-yne is sourced from PubChem (CID 142262331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).