N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

C29H32ClN3O2 — CID 4843166

IUPACN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C29H32ClN3O2/c1-21-19-27(15-16-28(21)30)35-20-23-7-9-25(10-8-23)29(34)32-31-22(2)24-11-13-26(14-12-24)33-17-5-3-4-6-18-33/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,32,34)
InChIKeySFLOZDUTDJHPGD-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.76
Rot. Bonds7

About N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide

N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (PubChem CID 4843166) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
PubChem CID4843166
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC NameN-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C29H32ClN3O2/c1-21-19-27(15-16-28(21)30)35-20-23-7-9-25(10-8-23)29(34)32-31-22(2)24-11-13-26(14-12-24)33-17-5-3-4-6-18-33/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,32,34)
InChIKeySFLOZDUTDJHPGD-UHFFFAOYSA-N
XLogP6.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 171131786
3,4-dimethoxy-N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]benzamide
CID 9232157
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-(4-chlorophenoxy)acetamide
CID 7966124
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6263348
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 7929973
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 7965570
2-(4-chloro-3-methylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 132658438
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 7966581
N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3906048

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The IUPAC name of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide (CID 4843166) is N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is CC(=NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
The InChIKey is SFLOZDUTDJHPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-21-19-27(15-16-28(21)30)35-20-23-7-9-25(10-8-23)29(34)32-31-22(2)24-11-13-26(14-12-24)33-17-5-3-4-6-18-33/h7-16,19H,3-6,17-18,20H2,1-2H3,(H,32,34).
What are the key properties of N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide?
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide has a molecular weight of 490.05 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 4843166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).