N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

C25H25BrN4O2 — CID 46326353

IUPACN-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)c2)c1
InChIInChI=1S/C25H25BrN4O2/c1-17-6-4-7-18(14-17)24(31)27-21-10-11-23(30-12-2-3-13-30)22(16-21)29-25(32)28-20-9-5-8-19(26)15-20/h4-11,14-16H,2-3,12-13H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyPSGXPIVEFBUSNR-UHFFFAOYSA-N
MW493.41 g/mol
LogP6.25
Rot. Bonds5

About N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide

N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (PubChem CID 46326353) has the molecular formula C25H25BrN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
PubChem CID46326353
Molecular FormulaC25H25BrN4O2
Molecular Weight493.41 g/mol
Exact Mass492.12
IUPAC NameN-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)c2)c1
InChIInChI=1S/C25H25BrN4O2/c1-17-6-4-7-18(14-17)24(31)27-21-10-11-23(30-12-2-3-13-30)22(16-21)29-25(32)28-20-9-5-8-19(26)15-20/h4-11,14-16H,2-3,12-13H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyPSGXPIVEFBUSNR-UHFFFAOYSA-N
XLogP6.25
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 56.25
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-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-[(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-[(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-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792267
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide (CID 46326353) is N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3cccc(Br)c3)c2)c1.
What is the InChIKey of N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
The InChIKey is PSGXPIVEFBUSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O2/c1-17-6-4-7-18(14-17)24(31)27-21-10-11-23(30-12-2-3-13-30)22(16-21)29-25(32)28-20-9-5-8-19(26)15-20/h4-11,14-16H,2-3,12-13H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide?
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide has a molecular weight of 493.41 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide is sourced from PubChem (CID 46326353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).