[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate

C27H27N3O6 — CID 19298271

IUPAC[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc(/C=C\C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)cc1COc1ccc(C)cc1
InChIInChI=1S/C27H27N3O6/c1-18-3-9-22(10-4-18)34-16-21-15-19(5-13-24(21)33-2)6-14-26(32)36-30-27(29)20-7-11-23(12-8-20)35-17-25(28)31/h3-15H,16-17H2,1-2H3,(H2,28,31)(H2,29,30)/b14-6-
InChIKeyLNHZGQBOGJDIGN-NSIKDUERSA-N
MW489.53 g/mol
LogP3.32
Rot. Bonds11

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate (PubChem CID 19298271) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate
PubChem CID19298271
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc(/C=C\C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)cc1COc1ccc(C)cc1
InChIInChI=1S/C27H27N3O6/c1-18-3-9-22(10-4-18)34-16-21-15-19(5-13-24(21)33-2)6-14-26(32)36-30-27(29)20-7-11-23(12-8-20)35-17-25(28)31/h3-15H,16-17H2,1-2H3,(H2,28,31)(H2,29,30)/b14-6-
InChIKeyLNHZGQBOGJDIGN-NSIKDUERSA-N
XLogP3.32
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
CID 19289978
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
2-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593056
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(Z)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877314
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6152988
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
1-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]ethanone
CID 60661065
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate?
The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate (CID 19298271) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate?
The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate is COc1ccc(/C=C\C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)cc1COc1ccc(C)cc1.
What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate?
The InChIKey is LNHZGQBOGJDIGN-NSIKDUERSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-18-3-9-22(10-4-18)34-16-21-15-19(5-13-24(21)33-2)6-14-26(32)36-30-27(29)20-7-11-23(12-8-20)35-17-25(28)31/h3-15H,16-17H2,1-2H3,(H2,28,31)(H2,29,30)/b14-6-.
What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate?
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate has a molecular weight of 489.53 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 19298271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).