1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea

C19H28N4O2 — CID 100862018

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea
SMILESC[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)NCc2cccc(CN(C)C)c2)CC1=O
InChIInChI=1S/C19H28N4O2/c1-13-7-17(13)23-12-16(9-18(23)24)21-19(25)20-10-14-5-4-6-15(8-14)11-22(2)3/h4-6,8,13,16-17H,7,9-12H2,1-3H3,(H2,20,21,25)/t13-,16+,17+/m1/s1
InChIKeyUKJUJHBLGFEQSH-COXVUDFISA-N
MW344.46 g/mol
LogP1.56
Rot. Bonds6

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea (PubChem CID 100862018) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea
PubChem CID100862018
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea
SMILESC[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)NCc2cccc(CN(C)C)c2)CC1=O
InChIInChI=1S/C19H28N4O2/c1-13-7-17(13)23-12-16(9-18(23)24)21-19(25)20-10-14-5-4-6-15(8-14)11-22(2)3/h4-6,8,13,16-17H,7,9-12H2,1-3H3,(H2,20,21,25)/t13-,16+,17+/m1/s1
InChIKeyUKJUJHBLGFEQSH-COXVUDFISA-N
XLogP1.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]-3-phenylurea
CID 99847107
2-(2-hydroxyphenyl)-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]acetamide
CID 71989521
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
4-(aminomethyl)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]benzamide
CID 125152934
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 71861150
2-benzyl-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]morpholine-4-carboxamide
CID 127750561
3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 96568822
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
1-[(3-chlorophenyl)methyl]-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875971
1-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]-3-[4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 71924001
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea (CID 100862018) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea is C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)NCc2cccc(CN(C)C)c2)CC1=O.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea?
The InChIKey is UKJUJHBLGFEQSH-COXVUDFISA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-7-17(13)23-12-16(9-18(23)24)21-19(25)20-10-14-5-4-6-15(8-14)11-22(2)3/h4-6,8,13,16-17H,7,9-12H2,1-3H3,(H2,20,21,25)/t13-,16+,17+/m1/s1.
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 100862018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).