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

C23H33N3O3 — CID 54651603

IUPAC1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(C)=O
InChIInChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21-,22-/m1/s1
InChIKeyICLDRKSGEYCSHN-YPAWHYETSA-N
MW399.54 g/mol
LogP3.03
Rot. Bonds7

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

1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea (PubChem CID 54651603) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea
PubChem CID54651603
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(C)=O
InChIInChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21-,22-/m1/s1
InChIKeyICLDRKSGEYCSHN-YPAWHYETSA-N
XLogP3.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651845
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651842
(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
CID 54652221
N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-methoxyacetamide
CID 54652036
N-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-2-(dimethylamino)acetamide
CID 54652330
(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
CID 54651402
N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54652055
N-[[(2S,3R,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-propanoylazetidin-2-yl]methyl]-N-methylpropanamide
CID 54651909
N-[[(2S,3S,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54651750
N-[[(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)azetidin-2-yl]methyl]acetamide
CID 54651302
(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650951
N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54652092

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea (CID 54651603) is 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea is CCCNC(=O)NC[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(C)=O.
What is the InChIKey of 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea?
The InChIKey is ICLDRKSGEYCSHN-YPAWHYETSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21-,22-/m1/s1.
What are the key properties of 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea?
1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea has a molecular weight of 399.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R,4S)-1-acetyl-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-3-propylurea is sourced from PubChem (CID 54651603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).