1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide

C26H30N4O4 — CID 47092004

IUPAC1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)ccc1OCC#N
InChIInChI=1S/C26H30N4O4/c1-33-24-18-20(4-8-23(24)34-17-13-27)5-9-25(31)29-22-6-2-19(3-7-22)10-14-30-15-11-21(12-16-30)26(28)32/h2-9,18,21H,10-12,14-17H2,1H3,(H2,28,32)(H,29,31)/b9-5+
InChIKeyMHGJDSKBZWXDNY-WEVVVXLNSA-N
MW462.55 g/mol
LogP2.99
Rot. Bonds10

About 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide

1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 47092004) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID47092004
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)ccc1OCC#N
InChIInChI=1S/C26H30N4O4/c1-33-24-18-20(4-8-23(24)34-17-13-27)5-9-25(31)29-22-6-2-19(3-7-22)10-14-30-15-11-21(12-16-30)26(28)32/h2-9,18,21H,10-12,14-17H2,1H3,(H2,28,32)(H,29,31)/b9-5+
InChIKeyMHGJDSKBZWXDNY-WEVVVXLNSA-N
XLogP2.99
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24535255
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75125064
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 4805984

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 47092004) is 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide is COc1cc(/C=C/C(=O)Nc2ccc(CCN3CCC(C(N)=O)CC3)cc2)ccc1OCC#N.
What is the InChIKey of 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is MHGJDSKBZWXDNY-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-33-24-18-20(4-8-23(24)34-17-13-27)5-9-25(31)29-22-6-2-19(3-7-22)10-14-30-15-11-21(12-16-30)26(28)32/h2-9,18,21H,10-12,14-17H2,1H3,(H2,28,32)(H,29,31)/b9-5+.
What are the key properties of 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide?
1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 47092004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).