3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one

C28H23N3O — CID 58758706

IUPAC3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
SMILES[C-]#[N+]c1cnc(-c2ccc(CNCCC(=O)c3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C28H23N3O/c1-29-25-18-26(22-8-4-2-5-9-22)28(31-20-25)24-14-12-21(13-15-24)19-30-17-16-27(32)23-10-6-3-7-11-23/h2-15,18,20,30H,16-17,19H2
InChIKeyJNCQCVLYYPVRIT-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.33
Rot. Bonds8

About 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one

3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one (PubChem CID 58758706) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
PubChem CID58758706
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
SMILES[C-]#[N+]c1cnc(-c2ccc(CNCCC(=O)c3ccccc3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C28H23N3O/c1-29-25-18-26(22-8-4-2-5-9-22)28(31-20-25)24-14-12-21(13-15-24)19-30-17-16-27(32)23-10-6-3-7-11-23/h2-15,18,20,30H,16-17,19H2
InChIKeyJNCQCVLYYPVRIT-UHFFFAOYSA-N
XLogP6.33
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methylamino]-1-phenylpropan-1-one
CID 11283259
3-[(4-acetylphenyl)methylamino]-1-phenylpropan-1-one
CID 71326148
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
3-(benzylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 53446398
2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 142785820
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one
CID 123278646
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one?
The IUPAC name of 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one (CID 58758706) is 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one?
The canonical SMILES for 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one is [C-]#[N+]c1cnc(-c2ccc(CNCCC(=O)c3ccccc3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one?
The InChIKey is JNCQCVLYYPVRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O/c1-29-25-18-26(22-8-4-2-5-9-22)28(31-20-25)24-14-12-21(13-15-24)19-30-17-16-27(32)23-10-6-3-7-11-23/h2-15,18,20,30H,16-17,19H2.
What are the key properties of 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one?
3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one has a molecular weight of 417.51 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one is sourced from PubChem (CID 58758706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).