benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen

C31H35N3O4 — CID 142821438

IUPACbenzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
SMILESC=C(CC(=O)Nc1ccccc1)NC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.[H][H]
InChIInChI=1S/C31H33N3O4.H2/c1-24(21-28(35)33-27-15-9-4-10-16-27)32-29(36)22-31(26-13-7-3-8-14-26)17-19-34(20-18-31)30(37)38-23-25-11-5-2-6-12-25;/h2-16H,1,17-23H2,(H,32,36)(H,33,35);1H
InChIKeySTVIDANGPPMBJA-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.65
Rot. Bonds9

About benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen

benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen (PubChem CID 142821438) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
PubChem CID142821438
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Namebenzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
SMILESC=C(CC(=O)Nc1ccccc1)NC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.[H][H]
InChIInChI=1S/C31H33N3O4.H2/c1-24(21-28(35)33-27-15-9-4-10-16-27)32-29(36)22-31(26-13-7-3-8-14-26)17-19-34(20-18-31)30(37)38-23-25-11-5-2-6-12-25;/h2-16H,1,17-23H2,(H,32,36)(H,33,35);1H
InChIKeySTVIDANGPPMBJA-UHFFFAOYSA-N
XLogP5.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600702
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600706
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen?
The IUPAC name of benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen (CID 142821438) is benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen is C=C(CC(=O)Nc1ccccc1)NC(=O)CC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.[H][H].
What is the InChIKey of benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen?
The InChIKey is STVIDANGPPMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.H2/c1-24(21-28(35)33-27-15-9-4-10-16-27)32-29(36)22-31(26-13-7-3-8-14-26)17-19-34(20-18-31)30(37)38-23-25-11-5-2-6-12-25;/h2-16H,1,17-23H2,(H,32,36)(H,33,35);1H.
What are the key properties of benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen?
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen has a molecular weight of 513.64 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 142821438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).