ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate

C32H43N3O4 — CID 42699133

IUPACethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C32H43N3O4/c1-2-39-31(38)19-18-30(37)35(28-16-10-5-11-17-28)21-20-29(36)33-22-24-34(25-23-33)32(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-15,28,32H,2,5,10-11,16-25H2,1H3
InChIKeyUUHZRULIPLYHJK-UHFFFAOYSA-N
MW533.71 g/mol
LogP4.81
Rot. Bonds11

About ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate

ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate (PubChem CID 42699133) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate
PubChem CID42699133
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C32H43N3O4/c1-2-39-31(38)19-18-30(37)35(28-16-10-5-11-17-28)21-20-29(36)33-22-24-34(25-23-33)32(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-15,28,32H,2,5,10-11,16-25H2,1H3
InChIKeyUUHZRULIPLYHJK-UHFFFAOYSA-N
XLogP4.81
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 42698898
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
CID 166198099
ethyl 4-[4-[(2,2-diphenylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 108559440
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
ethyl 4-[4-[(1S)-1-cyclopentyl-2-oxo-2-(2-phenylethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 93209412
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate (CID 42699133) is ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1.
What is the InChIKey of ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate?
The InChIKey is UUHZRULIPLYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-2-39-31(38)19-18-30(37)35(28-16-10-5-11-17-28)21-20-29(36)33-22-24-34(25-23-33)32(26-12-6-3-7-13-26)27-14-8-4-9-15-27/h3-4,6-9,12-15,28,32H,2,5,10-11,16-25H2,1H3.
What are the key properties of ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate?
ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate has a molecular weight of 533.71 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate is sourced from PubChem (CID 42699133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).