2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide

C30H29N3O3 — CID 3130698

IUPAC2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C30H29N3O3/c1-20(2)28(30(36)33-31-19-25-24-16-10-9-11-21(24)17-18-26(25)34)32-29(35)27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,27-28,34H,1-2H3,(H,32,35)(H,33,36)
InChIKeyBYRJENHSOIECOX-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.97
Rot. Bonds8

About 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide

2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide (PubChem CID 3130698) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
PubChem CID3130698
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C30H29N3O3/c1-20(2)28(30(36)33-31-19-25-24-16-10-9-11-21(24)17-18-26(25)34)32-29(35)27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,27-28,34H,1-2H3,(H,32,35)(H,33,36)
InChIKeyBYRJENHSOIECOX-UHFFFAOYSA-N
XLogP4.97
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666
(2R)-2-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetamide
CID 135832660
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 136754632
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-propan-2-yloxamide
CID 136764623
N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 3130697
(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 27877587
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136851955

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide?
The IUPAC name of 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide (CID 3130698) is 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide is CC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide?
The InChIKey is BYRJENHSOIECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-20(2)28(30(36)33-31-19-25-24-16-10-9-11-21(24)17-18-26(25)34)32-29(35)27(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,27-28,34H,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide?
2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide has a molecular weight of 479.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 3130698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).