N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide

C22H27N3O2 — CID 54652030

IUPACN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)c2ccccn2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-7-16-9-11-17(12-10-16)21-19(24-20(21)15-26)14-25(4-2)22(27)18-8-5-6-13-23-18/h3,5-13,19-21,24,26H,4,14-15H2,1-2H3/b7-3+/t19-,20-,21+/m1/s1
InChIKeyYTHFCMMKVCIUDY-YKZJEMINSA-N
MW365.48 g/mol
LogP2.69
Rot. Bonds7

About N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide

N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 54652030) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide
PubChem CID54652030
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide
SMILESC/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)c2ccccn2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-7-16-9-11-17(12-10-16)21-19(24-20(21)15-26)14-25(4-2)22(27)18-8-5-6-13-23-18/h3,5-13,19-21,24,26H,4,14-15H2,1-2H3/b7-3+/t19-,20-,21+/m1/s1
InChIKeyYTHFCMMKVCIUDY-YKZJEMINSA-N
XLogP2.69
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidin-2-yl]methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 139032727
N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 134828724
N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652151
N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-1-(pyridin-2-ylmethyl)azetidin-2-yl]methyl]propanamide
CID 54651314
ethyl 2-[ethyl(pyridine-2-carbonyl)amino]acetate
CID 54901225
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54651689
N-[[(2S,3R,4R)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-ethylacetamide
CID 54652270
N-methylpyridine-2-carbohydrazide
CID 45084309
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethylpyridine-2-carboxamide
CID 61230562
N-[(5-chlorothiophen-2-yl)methyl]-N-ethylpyridine-2-carboxamide
CID 39911714
N-[[(2R,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 54652265
N-propyl-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106610741

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide (CID 54652030) is N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide is C/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)c2ccccn2)cc1.
What is the InChIKey of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is YTHFCMMKVCIUDY-YKZJEMINSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-7-16-9-11-17(12-10-16)21-19(24-20(21)15-26)14-25(4-2)22(27)18-8-5-6-13-23-18/h3,5-13,19-21,24,26H,4,14-15H2,1-2H3/b7-3+/t19-,20-,21+/m1/s1.
What are the key properties of N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide?
N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 54652030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).