methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide

C29H35ClIN3O3 — CID 173181184

IUPACmethyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(CCCN(CCCN(C(N)=O)c2ccccc2)CCc2ccc(Cl)cc2)cc1.I
InChIInChI=1S/C29H34ClN3O3.HI/c1-36-28(34)25-14-10-23(11-15-25)7-5-19-32(22-18-24-12-16-26(30)17-13-24)20-6-21-33(29(31)35)27-8-3-2-4-9-27;/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,35);1H
InChIKeyWFUGSDLFTVSEPK-UHFFFAOYSA-N
MW635.97 g/mol
LogP6.20
Rot. Bonds13

About methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide

methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide (PubChem CID 173181184) has the molecular formula C29H35ClIN3O3 and a molecular weight of 635.97 g/mol. Its IUPAC name is methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide
PubChem CID173181184
Molecular FormulaC29H35ClIN3O3
Molecular Weight635.97 g/mol
Exact Mass635.14
IUPAC Namemethyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(CCCN(CCCN(C(N)=O)c2ccccc2)CCc2ccc(Cl)cc2)cc1.I
InChIInChI=1S/C29H34ClN3O3.HI/c1-36-28(34)25-14-10-23(11-15-25)7-5-19-32(22-18-24-12-16-26(30)17-13-24)20-6-21-33(29(31)35)27-8-3-2-4-9-27;/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,35);1H
InChIKeyWFUGSDLFTVSEPK-UHFFFAOYSA-N
XLogP6.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.97
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
CID 173181065
methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
CID 14882890
3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide
CID 87876047
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-phenylpropyl 4-chlorobenzoate
CID 576426
methyl 4-[acetyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176399
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
1-[3-[bis[2-(4-chlorophenyl)ethyl]amino]propyl]-3-phenylurea
CID 22506194
methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
CID 152933256
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide (CID 173181184) is methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide is COC(=O)c1ccc(CCCN(CCCN(C(N)=O)c2ccccc2)CCc2ccc(Cl)cc2)cc1.I.
What is the InChIKey of methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide?
The InChIKey is WFUGSDLFTVSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3.HI/c1-36-28(34)25-14-10-23(11-15-25)7-5-19-32(22-18-24-12-16-26(30)17-13-24)20-6-21-33(29(31)35)27-8-3-2-4-9-27;/h2-4,8-17H,5-7,18-22H2,1H3,(H2,31,35);1H.
What are the key properties of methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide?
methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide has a molecular weight of 635.97 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide is sourced from PubChem (CID 173181184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).