methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate

C32H38Cl2N4O3 — CID 44534534

IUPACmethyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C2CCN(CC3CCC(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21
InChIInChI=1S/C32H38Cl2N4O3/c1-41-31(40)16-19-38-29-5-3-2-4-28(29)36-32(38)24-14-17-37(18-15-24)21-23-6-10-25(11-7-23)35-30(39)13-9-22-8-12-26(33)27(34)20-22/h2-5,8-9,12-13,20,23-25H,6-7,10-11,14-19,21H2,1H3,(H,35,39)/b13-9+
InChIKeyOODPUMOWPYTRSC-UKTHLTGXSA-N
MW597.59 g/mol
LogP6.47
Rot. Bonds9

About methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate

methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate (PubChem CID 44534534) has the molecular formula C32H38Cl2N4O3 and a molecular weight of 597.59 g/mol. Its IUPAC name is methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate
PubChem CID44534534
Molecular FormulaC32H38Cl2N4O3
Molecular Weight597.59 g/mol
Exact Mass596.23
IUPAC Namemethyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C2CCN(CC3CCC(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21
InChIInChI=1S/C32H38Cl2N4O3/c1-41-31(40)16-19-38-29-5-3-2-4-28(29)36-32(38)24-14-17-37(18-15-24)21-23-6-10-25(11-7-23)35-30(39)13-9-22-8-12-26(33)27(34)20-22/h2-5,8-9,12-13,20,23-25H,6-7,10-11,14-19,21H2,1H3,(H,35,39)/b13-9+
InChIKeyOODPUMOWPYTRSC-UKTHLTGXSA-N
XLogP6.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate (CID 44534534) is methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate is COC(=O)CCn1c(C2CCN(CC3CCC(NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21.
What is the InChIKey of methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate?
The InChIKey is OODPUMOWPYTRSC-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H38Cl2N4O3/c1-41-31(40)16-19-38-29-5-3-2-4-28(29)36-32(38)24-14-17-37(18-15-24)21-23-6-10-25(11-7-23)35-30(39)13-9-22-8-12-26(33)27(34)20-22/h2-5,8-9,12-13,20,23-25H,6-7,10-11,14-19,21H2,1H3,(H,35,39)/b13-9+.
What are the key properties of methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate?
methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate has a molecular weight of 597.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-[[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]piperidin-4-yl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 44534534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).