3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide

C24H25N3O3 — CID 54650047

IUPAC3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22+/m1/s1
InChIKeyNDTMOTIIGWPVNE-VSKRKVRLSA-N
MW403.48 g/mol
LogP2.64
Rot. Bonds5

About 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide

3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54650047) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54650047
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22+/m1/s1
InChIKeyNDTMOTIIGWPVNE-VSKRKVRLSA-N
XLogP2.64
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide (CID 54650047) is 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)C4CC4)[C@@H]3CO)cc2)c1.
What is the InChIKey of 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is NDTMOTIIGWPVNE-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22+/m1/s1.
What are the key properties of 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 403.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3S,4S)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54650047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).