(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide

C18H23N3O2 — CID 108828602

IUPAC(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O2/c1-23-17-10-8-16(9-11-17)21-18(22)14(12-19)13-20-15-6-4-2-3-5-7-15/h8-11,13,15,20H,2-7H2,1H3,(H,21,22)/b14-13-
InChIKeyRIELTOBWDVLAKD-YPKPFQOOSA-N
MW313.40 g/mol
LogP3.35
Rot. Bonds5

About (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108828602) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID108828602
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O2/c1-23-17-10-8-16(9-11-17)21-18(22)14(12-19)13-20-15-6-4-2-3-5-7-15/h8-11,13,15,20H,2-7H2,1H3,(H,21,22)/b14-13-
InChIKeyRIELTOBWDVLAKD-YPKPFQOOSA-N
XLogP3.35
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-3-(cyclopentylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820576
(Z)-2-cyano-3-(cyclopropylamino)-N-(4-methylphenyl)prop-2-enamide
CID 108817434
(Z)-2-cyano-3-(cyclopentylamino)-N-(3-methylphenyl)prop-2-enamide
CID 108858510
(Z)-2-cyano-3-(cyclohexylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816837
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
CID 108816303
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268
(Z)-2-cyano-3-(cyclohexylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849184

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide (CID 108828602) is (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NC2CCCCCC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RIELTOBWDVLAKD-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-17-10-8-16(9-11-17)21-18(22)14(12-19)13-20-15-6-4-2-3-5-7-15/h8-11,13,15,20H,2-7H2,1H3,(H,21,22)/b14-13-.
What are the key properties of (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).