(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide

C16H18N4O2 — CID 68996888

IUPAC(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide
SMILESCc1cccc([C@@H](C(N)=O)C(=O)NCc2ccc(N)nc2)c1
InChIInChI=1S/C16H18N4O2/c1-10-3-2-4-12(7-10)14(15(18)21)16(22)20-9-11-5-6-13(17)19-8-11/h2-8,14H,9H2,1H3,(H2,17,19)(H2,18,21)(H,20,22)/t14-/m0/s1
InChIKeyCQUUGIXMWHUWMG-AWEZNQCLSA-N
MW298.35 g/mol
LogP0.86
Rot. Bonds5

About (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide

(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide (PubChem CID 68996888) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide.

Molecular Properties

Compound Name(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide
PubChem CID68996888
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide
SMILESCc1cccc([C@@H](C(N)=O)C(=O)NCc2ccc(N)nc2)c1
InChIInChI=1S/C16H18N4O2/c1-10-3-2-4-12(7-10)14(15(18)21)16(22)20-9-11-5-6-13(17)19-8-11/h2-8,14H,9H2,1H3,(H2,17,19)(H2,18,21)(H,20,22)/t14-/m0/s1
InChIKeyCQUUGIXMWHUWMG-AWEZNQCLSA-N
XLogP0.86
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3,5-difluorophenyl)propanediamide
CID 68996544
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 91352252
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 91450594
N'-benzyl-2-phenylpropanediamide
CID 57080466
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
N-[(3-methylphenyl)methyl]-2,2-diphenylacetamide
CID 38293786
3-[3-[(6-amino-3-pyridinyl)methylamino]-3-oxopropyl]benzamide
CID 173090462
(2S)-2-amino-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 79023254
4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2-chlorobenzamide
CID 86819891
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-4-[(3,4-dichlorophenyl)methyl]-2-[methyl(propan-2-yl)amino]pentanediamide
CID 68529734
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-2-phenylacetamide
CID 62995149

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide?
The IUPAC name of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide (CID 68996888) is (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide.
What is the SMILES notation for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide?
The canonical SMILES for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide is Cc1cccc([C@@H](C(N)=O)C(=O)NCc2ccc(N)nc2)c1.
What is the InChIKey of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide?
The InChIKey is CQUUGIXMWHUWMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-3-2-4-12(7-10)14(15(18)21)16(22)20-9-11-5-6-13(17)19-8-11/h2-8,14H,9H2,1H3,(H2,17,19)(H2,18,21)(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide?
(2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide has a molecular weight of 298.35 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(6-amino-3-pyridinyl)methyl]-2-(3-methylphenyl)propanediamide is sourced from PubChem (CID 68996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).