1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C14H20N4O2 — CID 53261396

IUPAC1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20)
InChIKeyQDOWQYVYSCTSGP-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.69
Rot. Bonds4

About 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 53261396) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID53261396
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESNc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
InChIInChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20)
InChIKeyQDOWQYVYSCTSGP-UHFFFAOYSA-N
XLogP0.69
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
CID 160735036
N-(2-aminoethyl)-1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxamide
CID 119480384
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
3-(4-aminophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 104502977
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
CID 119178610
1-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 55834652

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 53261396) is 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is QDOWQYVYSCTSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 276.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 53261396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).