1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea

C22H33N3O2 — CID 54651469

IUPAC1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H33N3O2/c1-3-13-23-22(27)25(2)14-19-21(20(15-26)24-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,19-21,24,26H,3-6,8,13-15H2,1-2H3,(H,23,27)/t19-,20+,21-/m1/s1
InChIKeyDNZCAJZFONMYBT-QHAWAJNXSA-N
MW371.53 g/mol
LogP3.11
Rot. Bonds7

About 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea

1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea (PubChem CID 54651469) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea.

Molecular Properties

Compound Name1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea
PubChem CID54651469
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C22H33N3O2/c1-3-13-23-22(27)25(2)14-19-21(20(15-26)24-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,19-21,24,26H,3-6,8,13-15H2,1-2H3,(H,23,27)/t19-,20+,21-/m1/s1
InChIKeyDNZCAJZFONMYBT-QHAWAJNXSA-N
XLogP3.11
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea?
The IUPAC name of 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea (CID 54651469) is 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea.
What is the SMILES notation for 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea?
The canonical SMILES for 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea is CCCNC(=O)N(C)C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea?
The InChIKey is DNZCAJZFONMYBT-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-13-23-22(27)25(2)14-19-21(20(15-26)24-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,19-21,24,26H,3-6,8,13-15H2,1-2H3,(H,23,27)/t19-,20+,21-/m1/s1.
What are the key properties of 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea?
1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea has a molecular weight of 371.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-1-methyl-3-propylurea is sourced from PubChem (CID 54651469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).