3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C18H21N3O2 — CID 95322792

IUPAC3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCOc1ccccc1[C@H]1C[C@@H]1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C18H21N3O2/c1-21(12-13-7-9-19-10-8-13)18(22)20-16-11-15(16)14-5-3-4-6-17(14)23-2/h3-10,15-16H,11-12H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyDQFGCWUWBBMXEB-CVEARBPZSA-N
MW311.38 g/mol
LogP2.79
Rot. Bonds5

About 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 95322792) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID95322792
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCOc1ccccc1[C@H]1C[C@@H]1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C18H21N3O2/c1-21(12-13-7-9-19-10-8-13)18(22)20-16-11-15(16)14-5-3-4-6-17(14)23-2/h3-10,15-16H,11-12H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyDQFGCWUWBBMXEB-CVEARBPZSA-N
XLogP2.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 95322792) is 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is COc1ccccc1[C@H]1C[C@@H]1NC(=O)N(C)Cc1ccncc1.
What is the InChIKey of 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is DQFGCWUWBBMXEB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21(12-13-7-9-19-10-8-13)18(22)20-16-11-15(16)14-5-3-4-6-17(14)23-2/h3-10,15-16H,11-12H2,1-2H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 311.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 95322792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).