(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

C25H29N3O2 — CID 108848831

IUPAC(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C25H29N3O2/c1-18(21-10-9-20-5-3-4-6-22(20)15-21)28-25(29)23(16-26)17-27-14-13-19-7-11-24(30-2)12-8-19/h7-12,15,17-18,27H,3-6,13-14H2,1-2H3,(H,28,29)/b23-17-
InChIKeyRJUPEGWFLQRBRQ-QJOMJCCJSA-N
MW403.53 g/mol
LogP3.99
Rot. Bonds8

About (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108848831) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
PubChem CID108848831
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C25H29N3O2/c1-18(21-10-9-20-5-3-4-6-22(20)15-21)28-25(29)23(16-26)17-27-14-13-19-7-11-24(30-2)12-8-19/h7-12,15,17-18,27H,3-6,13-14H2,1-2H3,(H,28,29)/b23-17-
InChIKeyRJUPEGWFLQRBRQ-QJOMJCCJSA-N
XLogP3.99
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848862
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
3-(4-methoxyphenyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 31442688
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
2-[4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]phenyl]acetic acid
CID 108848929
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108848831) is (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is COc1ccc(CCN/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The InChIKey is RJUPEGWFLQRBRQ-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18(21-10-9-20-5-3-4-6-22(20)15-21)28-25(29)23(16-26)17-27-14-13-19-7-11-24(30-2)12-8-19/h7-12,15,17-18,27H,3-6,13-14H2,1-2H3,(H,28,29)/b23-17-.
What are the key properties of (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).