1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea

C13H19N3O — CID 80563054

IUPAC1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCC2CCNC2)cc1
InChIInChI=1S/C13H19N3O/c1-10-2-4-12(5-3-10)16-13(17)15-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H2,15,16,17)
InChIKeyHUNVSPOUWJQBBM-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.73
Rot. Bonds3

About 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea

1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea (PubChem CID 80563054) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
PubChem CID80563054
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCC2CCNC2)cc1
InChIInChI=1S/C13H19N3O/c1-10-2-4-12(5-3-10)16-13(17)15-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H2,15,16,17)
InChIKeyHUNVSPOUWJQBBM-UHFFFAOYSA-N
XLogP1.73
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-3-ylmethyl)-3-(4-methylphenyl)urea
CID 117235800
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
1-(piperidin-3-ylmethyl)-3-pyridin-4-ylurea
CID 117235935
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235769
1-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
CID 59006471
1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
CID 165429682
1-pyridin-2-yl-3-(pyrrolidin-3-ylmethyl)urea
CID 117235346
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea
CID 166237374
1-[(3-ethylpiperidin-2-yl)methyl]-3-(4-methylphenyl)urea
CID 82733939

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea (CID 80563054) is 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea is Cc1ccc(NC(=O)NCC2CCNC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The InChIKey is HUNVSPOUWJQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-2-4-12(5-3-10)16-13(17)15-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea?
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea has a molecular weight of 233.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea is sourced from PubChem (CID 80563054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).