3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one

C23H27ClN2O4 — CID 159848895

IUPAC3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
SMILESCOc1cc(/C=N/CC(=O)C(OC)c2ccc(N3CCCC3)cc2)cc(OC)c1Cl
InChIInChI=1S/C23H27ClN2O4/c1-28-20-12-16(13-21(29-2)22(20)24)14-25-15-19(27)23(30-3)17-6-8-18(9-7-17)26-10-4-5-11-26/h6-9,12-14,23H,4-5,10-11,15H2,1-3H3/b25-14+
InChIKeyNPRBYVNPOOJYHQ-AFUMVMLFSA-N
MW430.93 g/mol
LogP4.33
Rot. Bonds9

About 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one

3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one (PubChem CID 159848895) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
PubChem CID159848895
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
SMILESCOc1cc(/C=N/CC(=O)C(OC)c2ccc(N3CCCC3)cc2)cc(OC)c1Cl
InChIInChI=1S/C23H27ClN2O4/c1-28-20-12-16(13-21(29-2)22(20)24)14-25-15-19(27)23(30-3)17-6-8-18(9-7-17)26-10-4-5-11-26/h6-9,12-14,23H,4-5,10-11,15H2,1-3H3/b25-14+
InChIKeyNPRBYVNPOOJYHQ-AFUMVMLFSA-N
XLogP4.33
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
CID 148982106
2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 148804189
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-N-methyl-2-phenylacetamide;3-[(3,4-dimethoxyphenyl)methylideneamino]-1-methoxy-1-phenylpropan-2-one;iodomethane
CID 172947796
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
N-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185876
2-(4-methoxy-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 83953350
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110651208
1-chloro-1-(4-piperidin-1-ylphenyl)butan-2-one
CID 82161000
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
2-(3,4-dimethoxyphenyl)-3-methyl-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 110301018
2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
CID 175083066

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one?
The IUPAC name of 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one (CID 159848895) is 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one?
The canonical SMILES for 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one is COc1cc(/C=N/CC(=O)C(OC)c2ccc(N3CCCC3)cc2)cc(OC)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one?
The InChIKey is NPRBYVNPOOJYHQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-28-20-12-16(13-21(29-2)22(20)24)14-25-15-19(27)23(30-3)17-6-8-18(9-7-17)26-10-4-5-11-26/h6-9,12-14,23H,4-5,10-11,15H2,1-3H3/b25-14+.
What are the key properties of 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one?
3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one has a molecular weight of 430.93 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one is sourced from PubChem (CID 159848895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).