N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide

C36H39N3O3 — CID 42699481

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)COCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H39N3O3/c40-34(37-23-25-38(26-24-37)36(32-17-9-3-10-18-32)33-19-11-4-12-20-33)21-22-39(27-30-13-5-1-6-14-30)35(41)29-42-28-31-15-7-2-8-16-31/h1-20,36H,21-29H2
InChIKeyPIETVCDCBGLKCO-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.56
Rot. Bonds12

About N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide (PubChem CID 42699481) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
PubChem CID42699481
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)COCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H39N3O3/c40-34(37-23-25-38(26-24-37)36(32-17-9-3-10-18-32)33-19-11-4-12-20-33)21-22-39(27-30-13-5-1-6-14-30)35(41)29-42-28-31-15-7-2-8-16-31/h1-20,36H,21-29H2
InChIKeyPIETVCDCBGLKCO-UHFFFAOYSA-N
XLogP5.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
CID 1026333
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 42699653
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
CID 42699648
4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
CID 166198099
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 42698898
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 42699590
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide (CID 42699481) is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide is O=C(CCN(Cc1ccccc1)C(=O)COCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide?
The InChIKey is PIETVCDCBGLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c40-34(37-23-25-38(26-24-37)36(32-17-9-3-10-18-32)33-19-11-4-12-20-33)21-22-39(27-30-13-5-1-6-14-30)35(41)29-42-28-31-15-7-2-8-16-31/h1-20,36H,21-29H2.
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide?
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide has a molecular weight of 561.73 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide is sourced from PubChem (CID 42699481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).