4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid

C27H29NO6 — CID 66774944

IUPAC4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-32-23-16-22(17-24(33-2)25(23)34-3)26(29)28(15-7-10-19-8-5-4-6-9-19)18-20-11-13-21(14-12-20)27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18H2,1-3H3,(H,30,31)
InChIKeyWBPNZJPGOLXOIG-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.69
Rot. Bonds11

About 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid

4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid (PubChem CID 66774944) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
PubChem CID66774944
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-32-23-16-22(17-24(33-2)25(23)34-3)26(29)28(15-7-10-19-8-5-4-6-9-19)18-20-11-13-21(14-12-20)27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18H2,1-3H3,(H,30,31)
InChIKeyWBPNZJPGOLXOIG-UHFFFAOYSA-N
XLogP4.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775190
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 66977828
2-[4-[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]phenyl]benzoic acid
CID 66775343
N-(3-aminopropyl)-N-benzyl-3-chloro-4-ethoxy-5-methoxybenzamide;hydrochloride
CID 120649981
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-2-ethoxyphenoxy]acetic acid
CID 66775318
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386

Frequently Asked Questions

What is the IUPAC name of 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid (CID 66774944) is 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is WBPNZJPGOLXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-32-23-16-22(17-24(33-2)25(23)34-3)26(29)28(15-7-10-19-8-5-4-6-9-19)18-20-11-13-21(14-12-20)27(30)31/h4-6,8-9,11-14,16-17H,7,10,15,18H2,1-3H3,(H,30,31).
What are the key properties of 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid?
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 66774944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).