(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide

C22H21IN2O2 — CID 126197199

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccccc1OCc1ccc(I)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C22H21IN2O2/c23-19-11-9-16(10-12-19)15-27-21-8-4-1-5-17(21)13-18(14-24)22(26)25-20-6-2-3-7-20/h1,4-5,8-13,20H,2-3,6-7,15H2,(H,25,26)/b18-13-
InChIKeyCXNOFVOIYYTAKS-AQTBWJFISA-N
MW472.33 g/mol
LogP4.84
Rot. Bonds6

About (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126197199) has the molecular formula C22H21IN2O2 and a molecular weight of 472.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126197199
Molecular FormulaC22H21IN2O2
Molecular Weight472.33 g/mol
Exact Mass472.06
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccccc1OCc1ccc(I)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C22H21IN2O2/c23-19-11-9-16(10-12-19)15-27-21-8-4-1-5-17(21)13-18(14-24)22(26)25-20-6-2-3-7-20/h1,4-5,8-13,20H,2-3,6-7,15H2,(H,25,26)/b18-13-
InChIKeyCXNOFVOIYYTAKS-AQTBWJFISA-N
XLogP4.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
(E)-2-cyano-N-cyclohexyl-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 6014897
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(E)-2-cyano-3-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide (CID 126197199) is (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1ccccc1OCc1ccc(I)cc1)C(=O)NC1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is CXNOFVOIYYTAKS-AQTBWJFISA-N. The full InChI is InChI=1S/C22H21IN2O2/c23-19-11-9-16(10-12-19)15-27-21-8-4-1-5-17(21)13-18(14-24)22(26)25-20-6-2-3-7-20/h1,4-5,8-13,20H,2-3,6-7,15H2,(H,25,26)/b18-13-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 472.33 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126197199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).