methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate

C27H30N2O5 — CID 175325666

IUPACmethyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCO)C(=O)Nc2ccc(-c3ccccc3)cc2OC)cc1
InChIInChI=1S/C27H30N2O5/c1-33-25-18-23(21-8-4-3-5-9-21)14-15-24(25)28-27(32)29(16-6-7-17-30)19-20-10-12-22(13-11-20)26(31)34-2/h3-5,8-15,18,30H,6-7,16-17,19H2,1-2H3,(H,28,32)
InChIKeyLFLSKPQLMQLDCO-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.96
Rot. Bonds10

About methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate

methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate (PubChem CID 175325666) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate
PubChem CID175325666
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namemethyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCCO)C(=O)Nc2ccc(-c3ccccc3)cc2OC)cc1
InChIInChI=1S/C27H30N2O5/c1-33-25-18-23(21-8-4-3-5-9-21)14-15-24(25)28-27(32)29(16-6-7-17-30)19-20-10-12-22(13-11-20)26(31)34-2/h3-5,8-15,18,30H,6-7,16-17,19H2,1-2H3,(H,28,32)
InChIKeyLFLSKPQLMQLDCO-UHFFFAOYSA-N
XLogP4.96
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
CID 54188863
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 3-[[benzyl(propyl)carbamoyl]amino]-4-propan-2-yloxybenzoate
CID 60602791
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
3-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 60543557
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylbenzoate
CID 94547950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate (CID 175325666) is methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(CCCCO)C(=O)Nc2ccc(-c3ccccc3)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate?
The InChIKey is LFLSKPQLMQLDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-33-25-18-23(21-8-4-3-5-9-21)14-15-24(25)28-27(32)29(16-6-7-17-30)19-20-10-12-22(13-11-20)26(31)34-2/h3-5,8-15,18,30H,6-7,16-17,19H2,1-2H3,(H,28,32).
What are the key properties of methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate?
methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate has a molecular weight of 462.55 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate is sourced from PubChem (CID 175325666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).