1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

C13H18N4O2 — CID 106257725

IUPAC1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cccc(CN)c2)C1=O
InChIInChI=1S/C13H18N4O2/c1-17-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6,8,14H2,1H3,(H2,15,16,19)
InChIKeyANTXFZXCOCNLEO-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.50
Rot. Bonds3

About 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (PubChem CID 106257725) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
PubChem CID106257725
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)Nc2cccc(CN)c2)C1=O
InChIInChI=1S/C13H18N4O2/c1-17-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6,8,14H2,1H3,(H2,15,16,19)
InChIKeyANTXFZXCOCNLEO-UHFFFAOYSA-N
XLogP0.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
1-[3-(aminomethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732542
1-[3-(aminomethyl)phenyl]-3-(3,4-dimethylcyclohexyl)urea
CID 64743523
4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 71874830
2-[4-(aminomethyl)phenoxy]-N-(1-methyl-2-oxopyrrolidin-3-yl)acetamide
CID 106249589
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
CID 16782680
1-[3-(aminomethyl)phenyl]-3-(3-methoxycyclobutyl)urea
CID 114120074
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258105
5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pyridine-3-carboxylic acid
CID 106258258
N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (CID 106257725) is 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is CN1CCC(NC(=O)Nc2cccc(CN)c2)C1=O.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The InChIKey is ANTXFZXCOCNLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17-6-5-11(12(17)18)16-13(19)15-10-4-2-3-9(7-10)8-14/h2-4,7,11H,5-6,8,14H2,1H3,(H2,15,16,19).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea has a molecular weight of 262.31 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 106257725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).