2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate

C24H29N3O4 — CID 176574164

IUPAC2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate
SMILES[H]/N=C(OCCO)/C(C)=C(\N)c1cc(C(=O)N2CC(c3ccc(OC)cc3)C2)ccc1C
InChIInChI=1S/C24H29N3O4/c1-15-4-5-18(12-21(15)22(25)16(2)23(26)31-11-10-28)24(29)27-13-19(14-27)17-6-8-20(30-3)9-7-17/h4-9,12,19,26,28H,10-11,13-14,25H2,1-3H3/b22-16-,26-23-
InChIKeySYZIKMPEWLPEBO-ACSFPLRCSA-N
MW423.51 g/mol
LogP2.92
Rot. Bonds7

About 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate

2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate (PubChem CID 176574164) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate.

Molecular Properties

Compound Name2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate
PubChem CID176574164
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate
SMILES[H]/N=C(OCCO)/C(C)=C(\N)c1cc(C(=O)N2CC(c3ccc(OC)cc3)C2)ccc1C
InChIInChI=1S/C24H29N3O4/c1-15-4-5-18(12-21(15)22(25)16(2)23(26)31-11-10-28)24(29)27-13-19(14-27)17-6-8-20(30-3)9-7-17/h4-9,12,19,26,28H,10-11,13-14,25H2,1-3H3/b22-16-,26-23-
InChIKeySYZIKMPEWLPEBO-ACSFPLRCSA-N
XLogP2.92
TPSA108.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
CID 160520409
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
(3S)-1-(4-methoxybenzoyl)piperidine-3-carboximidamide
CID 99975753
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
(3-cyclobutylazetidin-1-yl)-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 126811108
4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
CID 144872612
[3-[2-(2-hydroxyethyl)-5-methyl-1H-imidazol-4-yl]-4-methylphenyl]-[3-(4-methylphenyl)azetidin-1-yl]methanone
CID 123580904

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate?
The IUPAC name of 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate (CID 176574164) is 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate.
What is the SMILES notation for 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate?
The canonical SMILES for 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate is [H]/N=C(OCCO)/C(C)=C(\N)c1cc(C(=O)N2CC(c3ccc(OC)cc3)C2)ccc1C.
What is the InChIKey of 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate?
The InChIKey is SYZIKMPEWLPEBO-ACSFPLRCSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15-4-5-18(12-21(15)22(25)16(2)23(26)31-11-10-28)24(29)27-13-19(14-27)17-6-8-20(30-3)9-7-17/h4-9,12,19,26,28H,10-11,13-14,25H2,1-3H3/b22-16-,26-23-.
What are the key properties of 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate?
2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate has a molecular weight of 423.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate is sourced from PubChem (CID 176574164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).