1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid

C26H33NO6 — CID 131988427

IUPAC1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)CCOCC2(C(=O)O)CC2)cc(OC)c1C
InChIInChI=1S/C26H33NO6/c1-19-22(31-2)16-21(17-23(19)32-3)24(28)27(13-7-10-20-8-5-4-6-9-20)14-15-33-18-26(11-12-26)25(29)30/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3,(H,29,30)
InChIKeyGZPJWJRLUKYBDN-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.97
Rot. Bonds13

About 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid

1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 131988427) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
PubChem CID131988427
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)CCOCC2(C(=O)O)CC2)cc(OC)c1C
InChIInChI=1S/C26H33NO6/c1-19-22(31-2)16-21(17-23(19)32-3)24(28)27(13-7-10-20-8-5-4-6-9-20)14-15-33-18-26(11-12-26)25(29)30/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3,(H,29,30)
InChIKeyGZPJWJRLUKYBDN-UHFFFAOYSA-N
XLogP3.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
3,5-dimethoxy-4-methyl-N-[3-(methylsulfamoylamino)-3-oxopropyl]-N-(3-phenylpropyl)benzamide
CID 131988337
N-[2-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]oxyethyl]-3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamide
CID 131988288
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
CID 131988241
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide
CID 131988304
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
methyl 5-[(4-fluoro-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]pentanoate
CID 131988415
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid (CID 131988427) is 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid is COc1cc(C(=O)N(CCCc2ccccc2)CCOCC2(C(=O)O)CC2)cc(OC)c1C.
What is the InChIKey of 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is GZPJWJRLUKYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-19-22(31-2)16-21(17-23(19)32-3)24(28)27(13-7-10-20-8-5-4-6-9-20)14-15-33-18-26(11-12-26)25(29)30/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3,(H,29,30).
What are the key properties of 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid?
1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131988427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).