N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide

C35H37N3O4 — CID 45109580

IUPACN-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C35H37N3O4/c1-2-3-4-11-19-34(39)37-31-18-12-17-30(22-31)35(40)38-36-24-29-20-32(41-25-27-13-7-5-8-14-27)23-33(21-29)42-26-28-15-9-6-10-16-28/h5-10,12-18,20-24H,2-4,11,19,25-26H2,1H3,(H,37,39)(H,38,40)/b36-24+
InChIKeySKNOHFDLTYTWCP-XBQJKBNESA-N
MW563.70 g/mol
LogP7.52
Rot. Bonds15

About N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide

N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide (PubChem CID 45109580) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide
PubChem CID45109580
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC NameN-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
InChIInChI=1S/C35H37N3O4/c1-2-3-4-11-19-34(39)37-31-18-12-17-30(22-31)35(40)38-36-24-29-20-32(41-25-27-13-7-5-8-14-27)23-33(21-29)42-26-28-15-9-6-10-16-28/h5-10,12-18,20-24H,2-4,11,19,25-26H2,1H3,(H,37,39)(H,38,40)/b36-24+
InChIKeySKNOHFDLTYTWCP-XBQJKBNESA-N
XLogP7.52
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 45109011
N-[(4-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 3861652
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563
3-(heptanoylamino)-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135414090
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
CID 45109635
[4-[[[3-(heptanoylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6733357
4-acetamido-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6134944
N-[3-(pentanoylamino)phenyl]-4-(phenoxymethyl)benzamide
CID 2187605
3-acetamido-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6148632
4-(butanoylamino)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3372714
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
3-(heptanoylamino)benzamide
CID 54789184

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide?
The IUPAC name of N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide (CID 45109580) is N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide.
What is the SMILES notation for N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide?
The canonical SMILES for N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide is CCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1.
What is the InChIKey of N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide?
The InChIKey is SKNOHFDLTYTWCP-XBQJKBNESA-N. The full InChI is InChI=1S/C35H37N3O4/c1-2-3-4-11-19-34(39)37-31-18-12-17-30(22-31)35(40)38-36-24-29-20-32(41-25-27-13-7-5-8-14-27)23-33(21-29)42-26-28-15-9-6-10-16-28/h5-10,12-18,20-24H,2-4,11,19,25-26H2,1H3,(H,37,39)(H,38,40)/b36-24+.
What are the key properties of N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide?
N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide has a molecular weight of 563.70 g/mol, XLogP of 7.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide is sourced from PubChem (CID 45109580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).