2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C29H42N2O7 — CID 22924186

IUPAC2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H42N2O7/c1-7-8-9-10-11-17-31(18-16-21-12-14-22(15-13-21)38-29(2,3)27(32)33)28(34)30-26-24(36-5)19-23(35-4)20-25(26)37-6/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,30,34)(H,32,33)
InChIKeyYWINLQIYUQDMLF-UHFFFAOYSA-N
MW530.66 g/mol
LogP6.00
Rot. Bonds16

About 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 22924186) has the molecular formula C29H42N2O7 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID22924186
Molecular FormulaC29H42N2O7
Molecular Weight530.66 g/mol
Exact Mass530.30
IUPAC Name2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C29H42N2O7/c1-7-8-9-10-11-17-31(18-16-21-12-14-22(15-13-21)38-29(2,3)27(32)33)28(34)30-26-24(36-5)19-23(35-4)20-25(26)37-6/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,30,34)(H,32,33)
InChIKeyYWINLQIYUQDMLF-UHFFFAOYSA-N
XLogP6.00
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoyl-(2-phenoxypropyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 102586313
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
CID 19934082
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
2-[4-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924113
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)octadecanamide
CID 14276081
(2R)-2-ethoxy-3-[4-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenyl]propanoic acid
CID 10302325
2,4-dimethoxy-N,N-dioctylbenzamide
CID 139819875

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 22924186) is 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YWINLQIYUQDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O7/c1-7-8-9-10-11-17-31(18-16-21-12-14-22(15-13-21)38-29(2,3)27(32)33)28(34)30-26-24(36-5)19-23(35-4)20-25(26)37-6/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 530.66 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22924186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).