2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide

C32H46N4O2 — CID 3953572

IUPAC2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H46N4O2/c1-3-5-14-26(4-2)31(37)34-28-17-18-30(29(23-28)32(38)33-27-15-10-7-11-16-27)36-21-19-35(20-22-36)24-25-12-8-6-9-13-25/h6,8-9,12-13,17-18,23,26-27H,3-5,7,10-11,14-16,19-22,24H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyMSENCRXJIVVXRO-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.23
Rot. Bonds11

About 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide (PubChem CID 3953572) has the molecular formula C32H46N4O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
PubChem CID3953572
Molecular FormulaC32H46N4O2
Molecular Weight518.75 g/mol
Exact Mass518.36
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H46N4O2/c1-3-5-14-26(4-2)31(37)34-28-17-18-30(29(23-28)32(38)33-27-15-10-7-11-16-27)36-21-19-35(20-22-36)24-25-12-8-6-9-13-25/h6,8-9,12-13,17-18,23,26-27H,3-5,7,10-11,14-16,19-22,24H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyMSENCRXJIVVXRO-UHFFFAOYSA-N
XLogP6.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
CID 4239888
5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
CID 42753016
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 4015486
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 1064521
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-(2-ethylhexanoylamino)-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5037076
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide (CID 3953572) is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide?
The InChIKey is MSENCRXJIVVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O2/c1-3-5-14-26(4-2)31(37)34-28-17-18-30(29(23-28)32(38)33-27-15-10-7-11-16-27)36-21-19-35(20-22-36)24-25-12-8-6-9-13-25/h6,8-9,12-13,17-18,23,26-27H,3-5,7,10-11,14-16,19-22,24H2,1-2H3,(H,33,38)(H,34,37).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide?
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide has a molecular weight of 518.75 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide is sourced from PubChem (CID 3953572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).