methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate

C26H35N3O3 — CID 139942247

IUPACmethyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(CCCNC(=O)Nc1ccc(C)cc1)C1CCCc2ccccc21
InChIInChI=1S/C26H35N3O3/c1-20-13-15-22(16-14-20)28-26(31)27-17-7-19-29(18-6-12-25(30)32-2)24-11-5-9-21-8-3-4-10-23(21)24/h3-4,8,10,13-16,24H,5-7,9,11-12,17-19H2,1-2H3,(H2,27,28,31)
InChIKeySONFOGXZPOQHEU-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.84
Rot. Bonds10

About methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate

methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate (PubChem CID 139942247) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
PubChem CID139942247
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Namemethyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
SMILESCOC(=O)CCCN(CCCNC(=O)Nc1ccc(C)cc1)C1CCCc2ccccc21
InChIInChI=1S/C26H35N3O3/c1-20-13-15-22(16-14-20)28-26(31)27-17-7-19-29(18-6-12-25(30)32-2)24-11-5-9-21-8-3-4-10-23(21)24/h3-4,8,10,13-16,24H,5-7,9,11-12,17-19H2,1-2H3,(H2,27,28,31)
InChIKeySONFOGXZPOQHEU-UHFFFAOYSA-N
XLogP4.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?
The IUPAC name of methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate (CID 139942247) is methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?
The canonical SMILES for methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate is COC(=O)CCCN(CCCNC(=O)Nc1ccc(C)cc1)C1CCCc2ccccc21.
What is the InChIKey of methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?
The InChIKey is SONFOGXZPOQHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20-13-15-22(16-14-20)28-26(31)27-17-7-19-29(18-6-12-25(30)32-2)24-11-5-9-21-8-3-4-10-23(21)24/h3-4,8,10,13-16,24H,5-7,9,11-12,17-19H2,1-2H3,(H2,27,28,31).
What are the key properties of methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate?
methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate has a molecular weight of 437.58 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-methylphenyl)carbamoylamino]propyl-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate is sourced from PubChem (CID 139942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).