N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

C26H27ClN4O2 — CID 46326340

IUPACN-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc(C)cc3Cl)c2)c1
InChIInChI=1S/C26H27ClN4O2/c1-17-6-5-7-19(14-17)25(32)28-20-9-11-24(31-12-3-4-13-31)23(16-20)30-26(33)29-22-10-8-18(2)15-21(22)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,32)(H2,29,30,33)
InChIKeyGXMUDSGGYKRYBB-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.45
Rot. Bonds5

About N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (PubChem CID 46326340) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
PubChem CID46326340
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc(C)cc3Cl)c2)c1
InChIInChI=1S/C26H27ClN4O2/c1-17-6-5-7-19(14-17)25(32)28-20-9-11-24(31-12-3-4-13-31)23(16-20)30-26(33)29-22-10-8-18(2)15-21(22)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,32)(H2,29,30,33)
InChIKeyGXMUDSGGYKRYBB-UHFFFAOYSA-N
XLogP6.45
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.45
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-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
methyl 3-[[5-[(3-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]thiophene-2-carboxylate
CID 46326389
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
N-(5-amino-2-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91675430

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (CID 46326340) is N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc(C)cc3Cl)c2)c1.
What is the InChIKey of N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The InChIKey is GXMUDSGGYKRYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17-6-5-7-19(14-17)25(32)28-20-9-11-24(31-12-3-4-13-31)23(16-20)30-26(33)29-22-10-8-18(2)15-21(22)27/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,28,32)(H2,29,30,33).
What are the key properties of N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide has a molecular weight of 462.98 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is sourced from PubChem (CID 46326340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).