(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate

C25H25NO3 — CID 91477578

IUPAC(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate
SMILESCCC(C(=O)ON=C(c1ccccc1)c1ccccc1)c1ccc(COC)cc1
InChIInChI=1S/C25H25NO3/c1-3-23(20-16-14-19(15-17-20)18-28-2)25(27)29-26-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23H,3,18H2,1-2H3
InChIKeyPZZHHFNRRFSULJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.32
Rot. Bonds8

About (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate

(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate (PubChem CID 91477578) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate.

Molecular Properties

Compound Name(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate
PubChem CID91477578
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate
SMILESCCC(C(=O)ON=C(c1ccccc1)c1ccccc1)c1ccc(COC)cc1
InChIInChI=1S/C25H25NO3/c1-3-23(20-16-14-19(15-17-20)18-28-2)25(27)29-26-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23H,3,18H2,1-2H3
InChIKeyPZZHHFNRRFSULJ-UHFFFAOYSA-N
XLogP5.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate
CID 135675067
amino 2-phenylbutanoate
CID 21430295
N-methoxy-1-[4-(2-methylbutyl)phenyl]-1-phenylmethanimine
CID 123540898
[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
CID 6600746
(2R)-2-phenylbutanamide
CID 139147476
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
(benzhydrylideneamino) hydrogen carbonate
CID 91323284
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
2-(4-benzoylphenyl)butanoic acid
CID 22621594
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916

Frequently Asked Questions

What is the IUPAC name of (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate?
The IUPAC name of (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate (CID 91477578) is (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate.
What is the SMILES notation for (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate?
The canonical SMILES for (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate is CCC(C(=O)ON=C(c1ccccc1)c1ccccc1)c1ccc(COC)cc1.
What is the InChIKey of (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate?
The InChIKey is PZZHHFNRRFSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-3-23(20-16-14-19(15-17-20)18-28-2)25(27)29-26-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23H,3,18H2,1-2H3.
What are the key properties of (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate?
(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate has a molecular weight of 387.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate is sourced from PubChem (CID 91477578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).