N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

C26H28N4O2 — CID 46326445

IUPACN-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3)ccc2N2CCCC2)cc1C
InChIInChI=1S/C26H28N4O2/c1-18-10-11-21(16-19(18)2)28-26(32)29-23-17-22(12-13-24(23)30-14-6-7-15-30)27-25(31)20-8-4-3-5-9-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyXQNSQYMWJPLMKU-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.80
Rot. Bonds5

About N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 46326445) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID46326445
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3)ccc2N2CCCC2)cc1C
InChIInChI=1S/C26H28N4O2/c1-18-10-11-21(16-19(18)2)28-26(32)29-23-17-22(12-13-24(23)30-14-6-7-15-30)27-25(31)20-8-4-3-5-9-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyXQNSQYMWJPLMKU-UHFFFAOYSA-N
XLogP5.80
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.80
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-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326484
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
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-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (CID 46326445) is N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is Cc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3)ccc2N2CCCC2)cc1C.
What is the InChIKey of N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is XQNSQYMWJPLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-10-11-21(16-19(18)2)28-26(32)29-23-17-22(12-13-24(23)30-14-6-7-15-30)27-25(31)20-8-4-3-5-9-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 428.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).