ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate

C30H33N3O3 — CID 174064988

IUPACethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=CN)C(=NOCc2ccccc2)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H33N3O3/c1-2-35-30(34)33-18-16-25(17-19-33)28(21-31)29(32-36-22-23-10-5-3-6-11-23)27-15-9-14-26(20-27)24-12-7-4-8-13-24/h3-15,20-21,25H,2,16-19,22,31H2,1H3
InChIKeyHEWNSCDAWQCDCO-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.99
Rot. Bonds8

About ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate

ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate (PubChem CID 174064988) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate
PubChem CID174064988
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Nameethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(=CN)C(=NOCc2ccccc2)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H33N3O3/c1-2-35-30(34)33-18-16-25(17-19-33)28(21-31)29(32-36-22-23-10-5-3-6-11-23)27-15-9-14-26(20-27)24-12-7-4-8-13-24/h3-15,20-21,25H,2,16-19,22,31H2,1H3
InChIKeyHEWNSCDAWQCDCO-UHFFFAOYSA-N
XLogP5.99
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 168886626
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate (CID 174064988) is ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(=CN)C(=NOCc2ccccc2)c2cccc(-c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate?
The InChIKey is HEWNSCDAWQCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-2-35-30(34)33-18-16-25(17-19-33)28(21-31)29(32-36-22-23-10-5-3-6-11-23)27-15-9-14-26(20-27)24-12-7-4-8-13-24/h3-15,20-21,25H,2,16-19,22,31H2,1H3.
What are the key properties of ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174064988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).