3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide

C40H58N4O3 — CID 142530047

IUPAC3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide
SMILESCCCc1cccc(C(=O)N(C)CCN(CCN(C)C(=O)C2=CCCC(CC(C)CC)=C2)CCN(C)C(=O)c2cccc(CC)c2)c1
InChIInChI=1S/C40H58N4O3/c1-8-14-33-16-12-19-36(29-33)39(46)42(6)22-25-44(24-21-41(5)38(45)35-18-11-15-32(10-3)28-35)26-23-43(7)40(47)37-20-13-17-34(30-37)27-31(4)9-2/h11-12,15-16,18-20,28-31H,8-10,13-14,17,21-27H2,1-7H3
InChIKeyALZKXJMYUWPRKW-UHFFFAOYSA-N
MW642.93 g/mol
LogP6.89
Rot. Bonds18

About 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide

3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide (PubChem CID 142530047) has the molecular formula C40H58N4O3 and a molecular weight of 642.93 g/mol. Its IUPAC name is 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide
PubChem CID142530047
Molecular FormulaC40H58N4O3
Molecular Weight642.93 g/mol
Exact Mass642.45
IUPAC Name3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide
SMILESCCCc1cccc(C(=O)N(C)CCN(CCN(C)C(=O)C2=CCCC(CC(C)CC)=C2)CCN(C)C(=O)c2cccc(CC)c2)c1
InChIInChI=1S/C40H58N4O3/c1-8-14-33-16-12-19-36(29-33)39(46)42(6)22-25-44(24-21-41(5)38(45)35-18-11-15-32(10-3)28-35)26-23-43(7)40(47)37-20-13-17-34(30-37)27-31(4)9-2/h11-12,15-16,18-20,28-31H,8-10,13-14,17,21-27H2,1-7H3
InChIKeyALZKXJMYUWPRKW-UHFFFAOYSA-N
XLogP6.89
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide with MolForge

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Related Compounds

N-[2-[bis[2-[methyl-[3-(2-methylpropyl)benzoyl]amino]ethyl]amino]ethyl]-N-methyl-3-propylbenzamide
CID 155097548
N,3-diethyl-N-methylbenzamide
CID 89250993
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
1-(2-methylbutyl)cyclobutene
CID 123668229
3-(bromomethyl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82110320
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
methyl 3-propylbenzoate
CID 12861009
2-amino-1-(3-ethylphenyl)propan-1-one
CID 57124216
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
2-hydroxy-1-(3-propylphenyl)pentan-1-one
CID 103453885
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide?
The IUPAC name of 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide (CID 142530047) is 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide?
The canonical SMILES for 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide is CCCc1cccc(C(=O)N(C)CCN(CCN(C)C(=O)C2=CCCC(CC(C)CC)=C2)CCN(C)C(=O)c2cccc(CC)c2)c1.
What is the InChIKey of 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide?
The InChIKey is ALZKXJMYUWPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O3/c1-8-14-33-16-12-19-36(29-33)39(46)42(6)22-25-44(24-21-41(5)38(45)35-18-11-15-32(10-3)28-35)26-23-43(7)40(47)37-20-13-17-34(30-37)27-31(4)9-2/h11-12,15-16,18-20,28-31H,8-10,13-14,17,21-27H2,1-7H3.
What are the key properties of 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide?
3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide has a molecular weight of 642.93 g/mol, XLogP of 6.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-N-[2-[2-[methyl-[5-(2-methylbutyl)cyclohexa-1,5-diene-1-carbonyl]amino]ethyl-[2-[methyl-(3-propylbenzoyl)amino]ethyl]amino]ethyl]benzamide is sourced from PubChem (CID 142530047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).