4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C30H40N4O3 — CID 142036259

IUPAC4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\Nc1ccccc1)Nc1ccc(CC(=O)N2CCCC2CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C30H40N4O3/c1-2-7-28(32-25-8-4-3-5-9-25)33-26-15-11-22(12-16-26)20-29(35)34-19-6-10-27(34)21-31-24-17-13-23(14-18-24)30(36)37/h3-5,7-9,11-12,15-16,23-24,27,31-33H,2,6,10,13-14,17-21H2,1H3,(H,36,37)/b28-7+
InChIKeyHDUDXFGGKPLUAC-WBSLIQCRSA-N
MW504.68 g/mol
LogP5.23
Rot. Bonds11

About 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 142036259) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID142036259
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\Nc1ccccc1)Nc1ccc(CC(=O)N2CCCC2CNC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C30H40N4O3/c1-2-7-28(32-25-8-4-3-5-9-25)33-26-15-11-22(12-16-26)20-29(35)34-19-6-10-27(34)21-31-24-17-13-23(14-18-24)30(36)37/h3-5,7-9,11-12,15-16,23-24,27,31-33H,2,6,10,13-14,17-21H2,1H3,(H,36,37)/b28-7+
InChIKeyHDUDXFGGKPLUAC-WBSLIQCRSA-N
XLogP5.23
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 142036537
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
2-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-[4-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 87028050
2-(2-hydroxypropyl)-N-phenylpiperidine-1-carboxamide
CID 79539071
N-(4-anilinophenyl)-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108523479
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methylurea
CID 95298468

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 142036259) is 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is CC/C=C(\Nc1ccccc1)Nc1ccc(CC(=O)N2CCCC2CNC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HDUDXFGGKPLUAC-WBSLIQCRSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-2-7-28(32-25-8-4-3-5-9-25)33-26-15-11-22(12-16-26)20-29(35)34-19-6-10-27(34)21-31-24-17-13-23(14-18-24)30(36)37/h3-5,7-9,11-12,15-16,23-24,27,31-33H,2,6,10,13-14,17-21H2,1H3,(H,36,37)/b28-7+.
What are the key properties of 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 504.68 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142036259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).