4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide

C29H41N3O2 — CID 25246851

IUPAC4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide
SMILESCCCCC(CC)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H41N3O2/c1-3-5-12-24(4-2)23-30-27(33)17-18-28(34)31-19-21-32(22-20-31)29(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,24,29H,3-5,12,17-23H2,1-2H3,(H,30,33)
InChIKeyKWYRADUOTCNGHO-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.03
Rot. Bonds12

About 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide

4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide (PubChem CID 25246851) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide
PubChem CID25246851
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide
SMILESCCCCC(CC)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H41N3O2/c1-3-5-12-24(4-2)23-30-27(33)17-18-28(34)31-19-21-32(22-20-31)29(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,24,29H,3-5,12,17-23H2,1-2H3,(H,30,33)
InChIKeyKWYRADUOTCNGHO-UHFFFAOYSA-N
XLogP5.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
CID 132993174
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-(2-ethylhexyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55358602
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890
(2S)-2-amino-N-(2-ethylhexyl)-2-phenylacetamide
CID 104897632
1-(2-ethylhexyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 55739531
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]pentanamide
CID 112503144
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
N-[(2R)-2-ethylhexyl]-3-(2-fluorophenyl)propanamide
CID 100546563

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide (CID 25246851) is 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide is CCCCC(CC)CNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The InChIKey is KWYRADUOTCNGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-3-5-12-24(4-2)23-30-27(33)17-18-28(34)31-19-21-32(22-20-31)29(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,24,29H,3-5,12,17-23H2,1-2H3,(H,30,33).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide has a molecular weight of 463.67 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide is sourced from PubChem (CID 25246851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).