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

C18H29N3O — CID 95216298

IUPAC1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN2CC[C@H](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)/t17-/m1/s1
InChIKeyJZWNAGIBONRYNR-QGZVFWFLSA-N
MW303.45 g/mol
LogP2.83
Rot. Bonds5

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

1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 95216298) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID95216298
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCc1ccc(CN2CC[C@H](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)/t17-/m1/s1
InChIKeyJZWNAGIBONRYNR-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea (CID 95216298) is 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is Cc1ccc(CN2CC[C@H](CNC(=O)NC(C)C)C2)cc1C.
What is the InChIKey of 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is JZWNAGIBONRYNR-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of 1-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[(3R)-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-[[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 95216298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).