(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C24H31N5O2 — CID 137474464

IUPAC(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C24H31N5O2/c1-27(2)10-4-5-24(31)29-15-17(16-29)14-28(3)23-12-19(11-22(26)21(23)13-25)18-6-8-20(30)9-7-18/h4-9,11-13,17,25,30H,10,14-16,26H2,1-3H3/b5-4+,25-13+
InChIKeyQFATZIQEJHRBRY-HYXKZPRZSA-N
MW421.55 g/mol
LogP2.65
Rot. Bonds8

About (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 137474464) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID137474464
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C24H31N5O2/c1-27(2)10-4-5-24(31)29-15-17(16-29)14-28(3)23-12-19(11-22(26)21(23)13-25)18-6-8-20(30)9-7-18/h4-9,11-13,17,25,30H,10,14-16,26H2,1-3H3/b5-4+,25-13+
InChIKeyQFATZIQEJHRBRY-HYXKZPRZSA-N
XLogP2.65
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 137474464) is (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is [H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is QFATZIQEJHRBRY-HYXKZPRZSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-27(2)10-4-5-24(31)29-15-17(16-29)14-28(3)23-12-19(11-22(26)21(23)13-25)18-6-8-20(30)9-7-18/h4-9,11-13,17,25,30H,10,14-16,26H2,1-3H3/b5-4+,25-13+.
What are the key properties of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 421.55 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 137474464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).