N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C27H30N4O2 — CID 1054766

IUPACN-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O2/c1-2-20-10-12-22(13-11-20)29-27(33)30-23-14-15-25(31-16-6-7-17-31)24(18-23)26(32)28-19-21-8-4-3-5-9-21/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyASHWDUXGWNMIIW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.42
Rot. Bonds7

About N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1054766) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID1054766
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O2/c1-2-20-10-12-22(13-11-20)29-27(33)30-23-14-15-25(31-16-6-7-17-31)24(18-23)26(32)28-19-21-8-4-3-5-9-21/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyASHWDUXGWNMIIW-UHFFFAOYSA-N
XLogP5.42
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.42
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-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
N-benzyl-5-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-piperidin-1-ylbenzamide
CID 5038108
N-benzyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3443587
N-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42756994

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 1054766) is N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ASHWDUXGWNMIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-20-10-12-22(13-11-20)29-27(33)30-23-14-15-25(31-16-6-7-17-31)24(18-23)26(32)28-19-21-8-4-3-5-9-21/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1054766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).