N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide

C28H32N4O2 — CID 46326500

IUPACN-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cc(C)cc(NC(=O)Nc2cc(NC(=O)c3cccc(C)c3)ccc2N2CCCCC2)c1
InChIInChI=1S/C28H32N4O2/c1-19-8-7-9-22(15-19)27(33)29-23-10-11-26(32-12-5-4-6-13-32)25(18-23)31-28(34)30-24-16-20(2)14-21(3)17-24/h7-11,14-18H,4-6,12-13H2,1-3H3,(H,29,33)(H2,30,31,34)
InChIKeyQMAJKVXXRBCRTM-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.50
Rot. Bonds5

About N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide

N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide (PubChem CID 46326500) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
PubChem CID46326500
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cc(C)cc(NC(=O)Nc2cc(NC(=O)c3cccc(C)c3)ccc2N2CCCCC2)c1
InChIInChI=1S/C28H32N4O2/c1-19-8-7-9-22(15-19)27(33)29-23-10-11-26(32-12-5-4-6-13-32)25(18-23)31-28(34)30-24-16-20(2)14-21(3)17-24/h7-11,14-18H,4-6,12-13H2,1-3H3,(H,29,33)(H2,30,31,34)
InChIKeyQMAJKVXXRBCRTM-UHFFFAOYSA-N
XLogP6.50
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
CID 46326389
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide (CID 46326500) is N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide is Cc1cc(C)cc(NC(=O)Nc2cc(NC(=O)c3cccc(C)c3)ccc2N2CCCCC2)c1.
What is the InChIKey of N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide?
The InChIKey is QMAJKVXXRBCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-8-7-9-22(15-19)27(33)29-23-10-11-26(32-12-5-4-6-13-32)25(18-23)31-28(34)30-24-16-20(2)14-21(3)17-24/h7-11,14-18H,4-6,12-13H2,1-3H3,(H,29,33)(H2,30,31,34).
What are the key properties of N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide?
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide is sourced from PubChem (CID 46326500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).