N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide

C27H30N2O3 — CID 4039313

IUPACN-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide
SMILESCCC(C)c1ccc(OCCCOc2cccc(C=NNC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O3/c1-3-21(2)23-13-15-25(16-14-23)31-17-8-18-32-26-12-7-9-22(19-26)20-28-29-27(30)24-10-5-4-6-11-24/h4-7,9-16,19-21H,3,8,17-18H2,1-2H3,(H,29,30)
InChIKeyQDJJMQVEGATTQH-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.81
Rot. Bonds11

About N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide

N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide (PubChem CID 4039313) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide
PubChem CID4039313
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide
SMILESCCC(C)c1ccc(OCCCOc2cccc(C=NNC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N2O3/c1-3-21(2)23-13-15-25(16-14-23)31-17-8-18-32-26-12-7-9-22(19-26)20-28-29-27(30)24-10-5-4-6-11-24/h4-7,9-16,19-21H,3,8,17-18H2,1-2H3,(H,29,30)
InChIKeyQDJJMQVEGATTQH-UHFFFAOYSA-N
XLogP5.81
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]benzamide
CID 6082472
4-ethoxy-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 17246375
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
N-[[3-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 3666073
N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 92658986
ethyl 2-[3-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 17246379
N-[(2R,3R)-3-methyl-1-oxo-1-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 129439276
N-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]benzamide
CID 3660325
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
4-amino-N-[(E)-[3-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 143915678

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide (CID 4039313) is N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide is CCC(C)c1ccc(OCCCOc2cccc(C=NNC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
The InChIKey is QDJJMQVEGATTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-3-21(2)23-13-15-25(16-14-23)31-17-8-18-32-26-12-7-9-22(19-26)20-28-29-27(30)24-10-5-4-6-11-24/h4-7,9-16,19-21H,3,8,17-18H2,1-2H3,(H,29,30).
What are the key properties of N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide?
N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide has a molecular weight of 430.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 4039313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).