(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide

C22H25ClN2O2 — CID 89148209

IUPAC(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1ccc(OCc2cccc(Cl)c2)cc1)=C(/C)N
InChIInChI=1S/C22H25ClN2O2/c1-3-4-8-21(16(2)24)22(26)25-14-17-9-11-20(12-10-17)27-15-18-6-5-7-19(23)13-18/h4-13H,3,14-15,24H2,1-2H3,(H,25,26)/b8-4-,21-16-
InChIKeyZWNILPBFRQGTBY-GBMCKJJHSA-N
MW384.91 g/mol
LogP4.73
Rot. Bonds8

About (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide

(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide (PubChem CID 89148209) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide
PubChem CID89148209
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide
SMILESCC/C=C\C(C(=O)NCc1ccc(OCc2cccc(Cl)c2)cc1)=C(/C)N
InChIInChI=1S/C22H25ClN2O2/c1-3-4-8-21(16(2)24)22(26)25-14-17-9-11-20(12-10-17)27-15-18-6-5-7-19(23)13-18/h4-13H,3,14-15,24H2,1-2H3,(H,25,26)/b8-4-,21-16-
InChIKeyZWNILPBFRQGTBY-GBMCKJJHSA-N
XLogP4.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-N-methylacetamide
CID 10639305
(2S)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-2-phenylacetamide
CID 23625504
2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-N-methylacetamide;hydrochloride
CID 139767883
2-[4-[(3-chlorophenyl)methoxy]anilino]acetamide
CID 10732289
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 39390007
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-chloro-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118289
(2R)-2-[4-[(3-chlorophenyl)methoxy]phenoxy]-N-methylpropanamide
CID 11594891
2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]-N,2-dimethylpropanamide
CID 22421197
(2S)-2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide
CID 153327338
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide (CID 89148209) is (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide is CC/C=C\C(C(=O)NCc1ccc(OCc2cccc(Cl)c2)cc1)=C(/C)N.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide?
The InChIKey is ZWNILPBFRQGTBY-GBMCKJJHSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-3-4-8-21(16(2)24)22(26)25-14-17-9-11-20(12-10-17)27-15-18-6-5-7-19(23)13-18/h4-13H,3,14-15,24H2,1-2H3,(H,25,26)/b8-4-,21-16-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide?
(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide has a molecular weight of 384.91 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide is sourced from PubChem (CID 89148209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).