3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide

C19H21N5O2 — CID 123823658

IUPAC3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
SMILES[H]/N=C/C1C(Cc2ccnc(N)c2)C(=O)N1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C19H21N5O2/c1-12(14-5-3-2-4-6-14)23-19(26)24-16(11-20)15(18(24)25)9-13-7-8-22-17(21)10-13/h2-8,10-12,15-16,20H,9H2,1H3,(H2,21,22)(H,23,26)/b20-11+
InChIKeyIJLCSMWOXBDTNO-RGVLZGJSSA-N
MW351.41 g/mol
LogP2.15
Rot. Bonds5

About 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide

3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide (PubChem CID 123823658) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
PubChem CID123823658
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
SMILES[H]/N=C/C1C(Cc2ccnc(N)c2)C(=O)N1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C19H21N5O2/c1-12(14-5-3-2-4-6-14)23-19(26)24-16(11-20)15(18(24)25)9-13-7-8-22-17(21)10-13/h2-8,10-12,15-16,20H,9H2,1H3,(H2,21,22)(H,23,26)/b20-11+
InChIKeyIJLCSMWOXBDTNO-RGVLZGJSSA-N
XLogP2.15
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-4-(2H-tetrazol-5-yl)azetidine-1-carboxamide
CID 118300319
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(2R,3S)-3-[(2-amino-4-pyridinyl)methyl]-N-benzhydryl-2-methylsulfonyl-4-oxoazetidine-1-carboxamide
CID 118303472
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide (CID 123823658) is 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide is [H]/N=C/C1C(Cc2ccnc(N)c2)C(=O)N1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
The InChIKey is IJLCSMWOXBDTNO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(14-5-3-2-4-6-14)23-19(26)24-16(11-20)15(18(24)25)9-13-7-8-22-17(21)10-13/h2-8,10-12,15-16,20H,9H2,1H3,(H2,21,22)(H,23,26)/b20-11+.
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide?
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide is sourced from PubChem (CID 123823658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).