N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide

C29H31Cl2NO — CID 42703257

IUPACN-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide
SMILESCCCCC/C(=C\c1ccccc1)CN(CCc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2NO/c1-2-3-6-15-25(20-24-13-9-5-10-14-24)22-32(19-18-23-11-7-4-8-12-23)29(33)26-16-17-27(30)28(31)21-26/h4-5,7-14,16-17,20-21H,2-3,6,15,18-19,22H2,1H3/b25-20+
InChIKeyYPDBBNUJNYTPNN-LKUDQCMESA-N
MW480.48 g/mol
LogP8.34
Rot. Bonds11

About N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide

N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide (PubChem CID 42703257) has the molecular formula C29H31Cl2NO and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide
PubChem CID42703257
Molecular FormulaC29H31Cl2NO
Molecular Weight480.48 g/mol
Exact Mass479.18
IUPAC NameN-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide
SMILESCCCCC/C(=C\c1ccccc1)CN(CCc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H31Cl2NO/c1-2-3-6-15-25(20-24-13-9-5-10-14-24)22-32(19-18-23-11-7-4-8-12-23)29(33)26-16-17-27(30)28(31)21-26/h4-5,7-14,16-17,20-21H,2-3,6,15,18-19,22H2,1H3/b25-20+
InChIKeyYPDBBNUJNYTPNN-LKUDQCMESA-N
XLogP8.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylideneheptyl)-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 3576994
3,4-dichloro-N-(3-ethoxypropyl)-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 4645321
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
6-amino-N-[(2Z)-2-benzylideneheptyl]-N-(2-methylpropyl)hexanamide
CID 6247566
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
2-chloro-N-ethyl-N-(2-phenylethyl)pyridine-4-carboxamide
CID 60738878
N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide
CID 42702950
N-butyl-N'-(4-butylbenzoyl)-3,4-dichlorobenzohydrazide
CID 67935907
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
3-benzylideneoctanoate
CID 20981574

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide (CID 42703257) is N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide is CCCCC/C(=C\c1ccccc1)CN(CCc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide?
The InChIKey is YPDBBNUJNYTPNN-LKUDQCMESA-N. The full InChI is InChI=1S/C29H31Cl2NO/c1-2-3-6-15-25(20-24-13-9-5-10-14-24)22-32(19-18-23-11-7-4-8-12-23)29(33)26-16-17-27(30)28(31)21-26/h4-5,7-14,16-17,20-21H,2-3,6,15,18-19,22H2,1H3/b25-20+.
What are the key properties of N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide?
N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide has a molecular weight of 480.48 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-benzylideneheptyl]-3,4-dichloro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42703257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).