ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene

C39H62N6O4 — CID 143063223

IUPACethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene
SMILESC=C/C=C/C.CCOCCN(C)CCCNc1nc2ccc(CN(CCCC(=O)OCC)c3cc(C)cc(C)c3)cc2n1C.[H]/N=C(\C)CO
InChIInChI=1S/C31H47N5O3.C5H8.C3H7NO/c1-7-38-18-17-34(5)15-10-14-32-31-33-28-13-12-26(22-29(28)35(31)6)23-36(16-9-11-30(37)39-8-2)27-20-24(3)19-25(4)21-27;1-3-5-4-2;1-3(4)2-5/h12-13,19-22H,7-11,14-18,23H2,1-6H3,(H,32,33);3-5H,1H2,2H3;4-5H,2H2,1H3/b;5-4+;4-3+
InChIKeyZEMQWGHVLUMEHM-MBCNTBPQSA-N
MW678.96 g/mol
LogP7.08
Rot. Bonds19

About ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene

ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene (PubChem CID 143063223) has the molecular formula C39H62N6O4 and a molecular weight of 678.96 g/mol. Its IUPAC name is ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene.

Molecular Properties

Compound Nameethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene
PubChem CID143063223
Molecular FormulaC39H62N6O4
Molecular Weight678.96 g/mol
Exact Mass678.48
IUPAC Nameethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene
SMILESC=C/C=C/C.CCOCCN(C)CCCNc1nc2ccc(CN(CCCC(=O)OCC)c3cc(C)cc(C)c3)cc2n1C.[H]/N=C(\C)CO
InChIInChI=1S/C31H47N5O3.C5H8.C3H7NO/c1-7-38-18-17-34(5)15-10-14-32-31-33-28-13-12-26(22-29(28)35(31)6)23-36(16-9-11-30(37)39-8-2)27-20-24(3)19-25(4)21-27;1-3-5-4-2;1-3(4)2-5/h12-13,19-22H,7-11,14-18,23H2,1-6H3,(H,32,33);3-5H,1H2,2H3;4-5H,2H2,1H3/b;5-4+;4-3+
InChIKeyZEMQWGHVLUMEHM-MBCNTBPQSA-N
XLogP7.08
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene?
The IUPAC name of ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene (CID 143063223) is ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene.
What is the SMILES notation for ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene?
The canonical SMILES for ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene is C=C/C=C/C.CCOCCN(C)CCCNc1nc2ccc(CN(CCCC(=O)OCC)c3cc(C)cc(C)c3)cc2n1C.[H]/N=C(\C)CO.
What is the InChIKey of ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene?
The InChIKey is ZEMQWGHVLUMEHM-MBCNTBPQSA-N. The full InChI is InChI=1S/C31H47N5O3.C5H8.C3H7NO/c1-7-38-18-17-34(5)15-10-14-32-31-33-28-13-12-26(22-29(28)35(31)6)23-36(16-9-11-30(37)39-8-2)27-20-24(3)19-25(4)21-27;1-3-5-4-2;1-3(4)2-5/h12-13,19-22H,7-11,14-18,23H2,1-6H3,(H,32,33);3-5H,1H2,2H3;4-5H,2H2,1H3/b;5-4+;4-3+.
What are the key properties of ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene?
ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene has a molecular weight of 678.96 g/mol, XLogP of 7.08, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[[2-[3-[2-ethoxyethyl(methyl)amino]propylamino]-3-methylbenzimidazol-5-yl]methyl]-3,5-dimethylanilino]butanoate;2-iminopropan-1-ol;(3E)-penta-1,3-diene is sourced from PubChem (CID 143063223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).