[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate

C29H35N3O5 — CID 134131061

IUPAC[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H35N3O5/c1-30(2)23-12-9-22(10-13-23)11-16-26(33)25-15-14-24(36-28(34)31-17-5-3-6-18-31)21-27(25)37-29(35)32-19-7-4-8-20-32/h9-16,21H,3-8,17-20H2,1-2H3/b16-11+
InChIKeyZTAKHXSJKZNPTR-LFIBNONCSA-N
MW505.62 g/mol
LogP5.62
Rot. Bonds6

About [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate

[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate (PubChem CID 134131061) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate
PubChem CID134131061
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H35N3O5/c1-30(2)23-12-9-22(10-13-23)11-16-26(33)25-15-14-24(36-28(34)31-17-5-3-6-18-31)21-27(25)37-29(35)32-19-7-4-8-20-32/h9-16,21H,3-8,17-20H2,1-2H3/b16-11+
InChIKeyZTAKHXSJKZNPTR-LFIBNONCSA-N
XLogP5.62
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
CID 134130716
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
(E)-3-[4-(dimethylamino)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7954637
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate
CID 3730055
(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 52949906
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate?
The IUPAC name of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate (CID 134131061) is [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate is CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2OC(=O)N2CCCCC2)cc1.
What is the InChIKey of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate?
The InChIKey is ZTAKHXSJKZNPTR-LFIBNONCSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-30(2)23-12-9-22(10-13-23)11-16-26(33)25-15-14-24(36-28(34)31-17-5-3-6-18-31)21-27(25)37-29(35)32-19-7-4-8-20-32/h9-16,21H,3-8,17-20H2,1-2H3/b16-11+.
What are the key properties of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate?
[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate is sourced from PubChem (CID 134131061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).