1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea

C18H29N3O — CID 56753999

IUPAC1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN2CCC(CNC(=O)NC(C)C)C2)cc1C
InChIInChI=1S/C18H29N3O/c1-13(2)20-18(22)19-10-17-7-8-21(12-17)11-16-6-5-14(3)15(4)9-16/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H2,19,20,22)
InChIKeyJZWNAGIBONRYNR-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.83
Rot. Bonds5

About 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea

1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 56753999) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID56753999
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN2CCC(CNC(=O)NC(C)C)C2)cc1C
InChIInChI=1S/C18H29N3O/c1-13(2)20-18(22)19-10-17-7-8-21(12-17)11-16-6-5-14(3)15(4)9-16/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H2,19,20,22)
InChIKeyJZWNAGIBONRYNR-UHFFFAOYSA-N
XLogP2.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95206581
1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95230761
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
6-amino-N-[[(3S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95230990
1-propan-2-yl-3-[[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95194130
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl]-2-methylpropan-1-amine
CID 83982751
1-[1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55168856
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 125438606
(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 136582146

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (CID 56753999) is 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is Cc1ccc(CN2CCC(CNC(=O)NC(C)C)C2)cc1C.
What is the InChIKey of 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is JZWNAGIBONRYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)20-18(22)19-10-17-7-8-21(12-17)11-16-6-5-14(3)15(4)9-16/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 303.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 56753999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).