4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide

C26H35N3O3 — CID 166198099

IUPAC4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
SMILESCCN(C[C@@H](C)O)C(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H35N3O3/c1-3-27(20-21(2)30)24(31)14-15-25(32)28-16-18-29(19-17-28)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26,30H,3,14-20H2,1-2H3/t21-/m1/s1
InChIKeyZEULNWQQPIEGSJ-OAQYLSRUSA-N
MW437.58 g/mol
LogP2.93
Rot. Bonds9

About 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide

4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide (PubChem CID 166198099) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
PubChem CID166198099
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
SMILESCCN(C[C@@H](C)O)C(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H35N3O3/c1-3-27(20-21(2)30)24(31)14-15-25(32)28-16-18-29(19-17-28)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26,30H,3,14-20H2,1-2H3/t21-/m1/s1
InChIKeyZEULNWQQPIEGSJ-OAQYLSRUSA-N
XLogP2.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylprop-2-enamide
CID 166406509
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 42698898
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate
CID 42699133
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
CID 42699481

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide (CID 166198099) is 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide is CCN(C[C@@H](C)O)C(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide?
The InChIKey is ZEULNWQQPIEGSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-27(20-21(2)30)24(31)14-15-25(32)28-16-18-29(19-17-28)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26,30H,3,14-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide?
4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide has a molecular weight of 437.58 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide is sourced from PubChem (CID 166198099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).