4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide

C27H29N3O4 — CID 142836572

IUPAC4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C\c1ccc(COC)cc1)c1c(N)ccc(C(=O)N[C@H](CO)c2ccccc2)c1OC
InChIInChI=1S/C27H29N3O4/c1-33-17-19-10-8-18(9-11-19)12-14-22(28)25-23(29)15-13-21(26(25)34-2)27(32)30-24(16-31)20-6-4-3-5-7-20/h3-15,24,28,31H,16-17,29H2,1-2H3,(H,30,32)/b14-12+,28-22+/t24-/m1/s1
InChIKeyCUVHKRRQGBLFPA-WFAFUGCFSA-N
MW459.55 g/mol
LogP3.97
Rot. Bonds10

About 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide

4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide (PubChem CID 142836572) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
PubChem CID142836572
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
SMILES[H]/N=C(\C=C\c1ccc(COC)cc1)c1c(N)ccc(C(=O)N[C@H](CO)c2ccccc2)c1OC
InChIInChI=1S/C27H29N3O4/c1-33-17-19-10-8-18(9-11-19)12-14-22(28)25-23(29)15-13-21(26(25)34-2)27(32)30-24(16-31)20-6-4-3-5-7-20/h3-15,24,28,31H,16-17,29H2,1-2H3,(H,30,32)/b14-12+,28-22+/t24-/m1/s1
InChIKeyCUVHKRRQGBLFPA-WFAFUGCFSA-N
XLogP3.97
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
CID 135987956
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
N-(2-hydroxy-1-phenylethyl)-2-(methoxymethyl)benzamide
CID 63182538
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 91176039
2-amino-N-(2-hydroxy-1-phenylethyl)-6-methylbenzamide
CID 63184679

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide?
The IUPAC name of 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide (CID 142836572) is 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide?
The canonical SMILES for 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide is [H]/N=C(\C=C\c1ccc(COC)cc1)c1c(N)ccc(C(=O)N[C@H](CO)c2ccccc2)c1OC.
What is the InChIKey of 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide?
The InChIKey is CUVHKRRQGBLFPA-WFAFUGCFSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-17-19-10-8-18(9-11-19)12-14-22(28)25-23(29)15-13-21(26(25)34-2)27(32)30-24(16-31)20-6-4-3-5-7-20/h3-15,24,28,31H,16-17,29H2,1-2H3,(H,30,32)/b14-12+,28-22+/t24-/m1/s1.
What are the key properties of 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide?
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide is sourced from PubChem (CID 142836572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).