1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea

C18H27N3O — CID 166237828

IUPAC1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea
SMILESCc1ccc(CN(C(=O)N[C@@H]2CCCNC2)C2CC2)cc1C
InChIInChI=1S/C18H27N3O/c1-13-5-6-15(10-14(13)2)12-21(17-7-8-17)18(22)20-16-4-3-9-19-11-16/h5-6,10,16-17,19H,3-4,7-9,11-12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyFXBCHYAXIOFWSJ-MRXNPFEDSA-N
MW301.43 g/mol
LogP2.73
Rot. Bonds4

About 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea

1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea (PubChem CID 166237828) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea
PubChem CID166237828
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea
SMILESCc1ccc(CN(C(=O)N[C@@H]2CCCNC2)C2CC2)cc1C
InChIInChI=1S/C18H27N3O/c1-13-5-6-15(10-14(13)2)12-21(17-7-8-17)18(22)20-16-4-3-9-19-11-16/h5-6,10,16-17,19H,3-4,7-9,11-12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyFXBCHYAXIOFWSJ-MRXNPFEDSA-N
XLogP2.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea?
The IUPAC name of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea (CID 166237828) is 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea is Cc1ccc(CN(C(=O)N[C@@H]2CCCNC2)C2CC2)cc1C.
What is the InChIKey of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea?
The InChIKey is FXBCHYAXIOFWSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13-5-6-15(10-14(13)2)12-21(17-7-8-17)18(22)20-16-4-3-9-19-11-16/h5-6,10,16-17,19H,3-4,7-9,11-12H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea?
1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea has a molecular weight of 301.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea is sourced from PubChem (CID 166237828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).