4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide

C27H38N2O4 — CID 170597223

IUPAC4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide
SMILESCCCCc1ccc(CCOCCNC(=O)c2ccc(CNC(=O)CCC)cc2)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-4-6-8-21-9-12-23(25(19-21)32-3)15-17-33-18-16-28-27(31)24-13-10-22(11-14-24)20-29-26(30)7-5-2/h9-14,19H,4-8,15-18,20H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySDHDVPOKHBGDGO-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.44
Rot. Bonds15

About 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide

4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide (PubChem CID 170597223) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide
PubChem CID170597223
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide
SMILESCCCCc1ccc(CCOCCNC(=O)c2ccc(CNC(=O)CCC)cc2)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-4-6-8-21-9-12-23(25(19-21)32-3)15-17-33-18-16-28-27(31)24-13-10-22(11-14-24)20-29-26(30)7-5-2/h9-14,19H,4-8,15-18,20H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySDHDVPOKHBGDGO-UHFFFAOYSA-N
XLogP4.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]-4-propan-2-ylbenzamide
CID 178062536
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
tert-butyl N-[2-[2-[4-(3-chloropropyl)-2-methoxyphenyl]ethoxy]ethyl]carbamate
CID 170395824
2-[4-[2-[[4-[2-[3-(butylamino)-3-oxopropoxy]ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166989
N-[[4-[2-(dimethylamino)ethyl]-3-methoxyphenyl]methyl]nonanamide
CID 67659751
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210
N-[2-(2-hexoxyethoxy)ethyl]-4-(methylaminomethyl)benzamide
CID 90338093
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
CID 123663391

Frequently Asked Questions

What is the IUPAC name of 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide?
The IUPAC name of 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide (CID 170597223) is 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide is CCCCc1ccc(CCOCCNC(=O)c2ccc(CNC(=O)CCC)cc2)c(OC)c1.
What is the InChIKey of 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide?
The InChIKey is SDHDVPOKHBGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-4-6-8-21-9-12-23(25(19-21)32-3)15-17-33-18-16-28-27(31)24-13-10-22(11-14-24)20-29-26(30)7-5-2/h9-14,19H,4-8,15-18,20H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide?
4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide has a molecular weight of 454.61 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(butanoylamino)methyl]-N-[2-[2-(4-butyl-2-methoxyphenyl)ethoxy]ethyl]benzamide is sourced from PubChem (CID 170597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).