1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

C16H25N3O — CID 47455465

IUPAC1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(C(C)C)C2)cc1
InChIInChI=1S/C16H25N3O/c1-12(2)19-9-8-14(11-19)10-17-16(20)18-15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyQPQDHXBVDPANHI-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (PubChem CID 47455465) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
PubChem CID47455465
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(C(C)C)C2)cc1
InChIInChI=1S/C16H25N3O/c1-12(2)19-9-8-14(11-19)10-17-16(20)18-15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyQPQDHXBVDPANHI-UHFFFAOYSA-N
XLogP2.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 95200748
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 56518670
1-(3-chloro-2-methylphenyl)-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]urea
CID 52524542
2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114438
1-(4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 17423192
1-(azetidin-3-ylmethyl)-3-(4-methylphenyl)urea
CID 117235800
1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 95150446
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054
3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 166183031
2-hydroxy-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 51094816
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (CID 47455465) is 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is Cc1ccc(NC(=O)NCC2CCN(C(C)C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The InChIKey is QPQDHXBVDPANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)19-9-8-14(11-19)10-17-16(20)18-15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea has a molecular weight of 275.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 47455465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).