3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide

C26H29N3O3 — CID 87999881

IUPAC3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(/C=N\O)cc3)cc2)cc1CCCN(C)C
InChIInChI=1S/C26H29N3O3/c1-29(2)16-4-5-22-17-23(12-15-25(22)32-3)26(30)28-24-13-10-21(11-14-24)20-8-6-19(7-9-20)18-27-31/h6-15,17-18,31H,4-5,16H2,1-3H3,(H,28,30)/b27-18-
InChIKeyJMGRZWKXHMPWCV-IMRQLAEWSA-N
MW431.54 g/mol
LogP4.92
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide

3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide (PubChem CID 87999881) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide
PubChem CID87999881
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(/C=N\O)cc3)cc2)cc1CCCN(C)C
InChIInChI=1S/C26H29N3O3/c1-29(2)16-4-5-22-17-23(12-15-25(22)32-3)26(30)28-24-13-10-21(11-14-24)20-8-6-19(7-9-20)18-27-31/h6-15,17-18,31H,4-5,16H2,1-3H3,(H,28,30)/b27-18-
InChIKeyJMGRZWKXHMPWCV-IMRQLAEWSA-N
XLogP4.92
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;(E)-3-[3-[3-(dimethylamino)propyl]-4-methoxyphenyl]-N-(4-pyridin-4-ylphenyl)prop-2-enamide
CID 44523519
N-[3-(dimethylamino)propyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21173960
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxy-N-(4-pyridin-4-ylphenyl)benzamide
CID 10643939
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
N-[4-[[5-(hydroxyiminomethyl)-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 805851
N-(3,4-dimethoxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 134059556
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
N-[4-(dimethylamino)-3-methoxyphenyl]-4-[4-[[4-(dimethylamino)-3-methoxyphenyl]carbamoyl]phenyl]benzamide
CID 171423306
N-[4-(bromomethyl)phenyl]-3-hydroxy-4-methoxybenzamide
CID 114310808

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide (CID 87999881) is 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3ccc(/C=N\O)cc3)cc2)cc1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide?
The InChIKey is JMGRZWKXHMPWCV-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-29(2)16-4-5-22-17-23(12-15-25(22)32-3)26(30)28-24-13-10-21(11-14-24)20-8-6-19(7-9-20)18-27-31/h6-15,17-18,31H,4-5,16H2,1-3H3,(H,28,30)/b27-18-.
What are the key properties of 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide?
3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide has a molecular weight of 431.54 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-N-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 87999881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).