ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate

C25H31N3O5 — CID 58936752

IUPACethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NCCCCCCCNC(=O)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-2-33-25(32)21-14-12-20(13-15-21)24(31)28-17-7-5-3-4-6-16-27-23(30)19-10-8-18(9-11-19)22(26)29/h8-15H,2-7,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyJHRISDQDGCJGKY-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.07
Rot. Bonds13

About ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate

ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate (PubChem CID 58936752) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate
PubChem CID58936752
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NCCCCCCCNC(=O)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-2-33-25(32)21-14-12-20(13-15-21)24(31)28-17-7-5-3-4-6-16-27-23(30)19-10-8-18(9-11-19)22(26)29/h8-15H,2-7,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyJHRISDQDGCJGKY-UHFFFAOYSA-N
XLogP3.07
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
ethane;N-(3-hydroxypropyl)-4-methylbenzamide;4-methylbenzamide
CID 143035952
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
4-N-[2-(ethylamino)ethyl]benzene-1,4-dicarboxamide;hydrochloride
CID 119508553
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate?
The IUPAC name of ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate (CID 58936752) is ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate.
What is the SMILES notation for ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate?
The canonical SMILES for ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)NCCCCCCCNC(=O)c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate?
The InChIKey is JHRISDQDGCJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-2-33-25(32)21-14-12-20(13-15-21)24(31)28-17-7-5-3-4-6-16-27-23(30)19-10-8-18(9-11-19)22(26)29/h8-15H,2-7,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31).
What are the key properties of ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate?
ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate has a molecular weight of 453.54 g/mol, XLogP of 3.07, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate is sourced from PubChem (CID 58936752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).