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

C25H36N2O2 — CID 54651260

IUPACN-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1CC1CC1)C(C)=O
InChIInChI=1S/C25H36N2O2/c1-3-26(18(2)29)16-23-25(24(17-28)27(23)15-19-9-10-19)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h7,11-14,19,23-25,28H,3-6,8-10,15-17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyXUTIJFUQYZOMGK-UBFVSLLYSA-N
MW396.58 g/mol
LogP4.05
Rot. Bonds8

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

N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide (PubChem CID 54651260) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide
PubChem CID54651260
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC NameN-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1CC1CC1)C(C)=O
InChIInChI=1S/C25H36N2O2/c1-3-26(18(2)29)16-23-25(24(17-28)27(23)15-19-9-10-19)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h7,11-14,19,23-25,28H,3-6,8-10,15-17H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyXUTIJFUQYZOMGK-UBFVSLLYSA-N
XLogP4.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-propan-2-ylurea
CID 54651241
N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide
CID 54651290
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-2-morpholin-4-ylacetamide
CID 54651336
N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651381
N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 54651385
N-[[(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 54651943
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
[(2S,3R,4S)-1-(cyclohexylmethyl)-4-[(propan-2-ylamino)methyl]-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methanol
CID 60182585
[(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-[(cyclopentylamino)methyl]-1-(cyclopropylmethyl)azetidin-2-yl]methanol
CID 60182795
1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
CID 155524241
1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone
CID 155525567
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649939

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The IUPAC name of N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide (CID 54651260) is N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide is CCN(C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1CC1CC1)C(C)=O.
What is the InChIKey of N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide?
The InChIKey is XUTIJFUQYZOMGK-UBFVSLLYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-3-26(18(2)29)16-23-25(24(17-28)27(23)15-19-9-10-19)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h7,11-14,19,23-25,28H,3-6,8-10,15-17H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide?
N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide has a molecular weight of 396.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 54651260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).