N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide

C28H32N4O2 — CID 20964867

IUPACN-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C28H32N4O2/c1-21-9-11-23(12-10-21)20-30-27(33)24-13-14-26(32-17-5-6-18-32)25(19-24)31-28(34)29-16-15-22-7-3-2-4-8-22/h2-4,7-14,19H,5-6,15-18,20H2,1H3,(H,30,33)(H2,29,31,34)
InChIKeyYTGSJEQEWHZTIG-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.89
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide

N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide (PubChem CID 20964867) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
PubChem CID20964867
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C28H32N4O2/c1-21-9-11-23(12-10-21)20-30-27(33)24-13-14-26(32-17-5-6-18-32)25(19-24)31-28(34)29-16-15-22-7-3-2-4-8-22/h2-4,7-14,19H,5-6,15-18,20H2,1H3,(H,30,33)(H2,29,31,34)
InChIKeyYTGSJEQEWHZTIG-UHFFFAOYSA-N
XLogP4.89
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
ethyl 2-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyrrolidin-1-ylphenyl]carbamoylamino]acetate
CID 20964866
3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348878
3-benzamido-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
CID 24978966
3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348896
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
N-benzyl-4-(dimethylamino)-3-pyrrolidin-1-ylbenzamide
CID 57086415
3-[(3,4-dimethylphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348834
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide (CID 20964867) is N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide is Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCCc3ccccc3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is YTGSJEQEWHZTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-21-9-11-23(12-10-21)20-30-27(33)24-13-14-26(32-17-5-6-18-32)25(19-24)31-28(34)29-16-15-22-7-3-2-4-8-22/h2-4,7-14,19H,5-6,15-18,20H2,1H3,(H,30,33)(H2,29,31,34).
What are the key properties of N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide?
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 20964867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).