2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide

C37H49N5O2 — CID 42753016

IUPAC2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C37H49N5O2/c1-26(2)31-16-11-17-32(27(3)4)35(31)40-37(44)39-30-18-19-34(33(24-30)36(43)38-29-14-9-6-10-15-29)42-22-20-41(21-23-42)25-28-12-7-5-8-13-28/h5,7-8,11-13,16-19,24,26-27,29H,6,9-10,14-15,20-23,25H2,1-4H3,(H,38,43)(H2,39,40,44)
InChIKeyLVUPIMPNPHQHGW-UHFFFAOYSA-N
MW595.83 g/mol
LogP7.96
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 42753016) has the molecular formula C37H49N5O2 and a molecular weight of 595.83 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID42753016
Molecular FormulaC37H49N5O2
Molecular Weight595.83 g/mol
Exact Mass595.39
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C37H49N5O2/c1-26(2)31-16-11-17-32(27(3)4)35(31)40-37(44)39-30-18-19-34(33(24-30)36(43)38-29-14-9-6-10-15-29)42-22-20-41(21-23-42)25-28-12-7-5-8-13-28/h5,7-8,11-13,16-19,24,26-27,29H,6,9-10,14-15,20-23,25H2,1-4H3,(H,38,43)(H2,39,40,44)
InChIKeyLVUPIMPNPHQHGW-UHFFFAOYSA-N
XLogP7.96
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 57.96
H-Bond Donors ≤ 53
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
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
CID 3953572
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 1064521
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42756268
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42659981
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide (CID 42753016) is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is LVUPIMPNPHQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O2/c1-26(2)31-16-11-17-32(27(3)4)35(31)40-37(44)39-30-18-19-34(33(24-30)36(43)38-29-14-9-6-10-15-29)42-22-20-41(21-23-42)25-28-12-7-5-8-13-28/h5,7-8,11-13,16-19,24,26-27,29H,6,9-10,14-15,20-23,25H2,1-4H3,(H,38,43)(H2,39,40,44).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide?
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 595.83 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 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-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 42753016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).