4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

C22H31Cl2N2O4- — CID 3959

IUPAC4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1
InChIKeyIEKOTSCYBBDIJC-UHFFFAOYSA-M
MW458.41 g/mol
LogP3.83
Rot. Bonds14

About 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate (PubChem CID 3959) has the molecular formula C22H31Cl2N2O4- and a molecular weight of 458.41 g/mol. Its IUPAC name is 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate.

Molecular Properties

Compound Name4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
PubChem CID3959
Molecular FormulaC22H31Cl2N2O4-
Molecular Weight458.41 g/mol
Exact Mass457.17
IUPAC Name4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
SMILESCCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1
InChIKeyIEKOTSCYBBDIJC-UHFFFAOYSA-M
XLogP3.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The IUPAC name of 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate (CID 3959) is 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate.
What is the SMILES notation for 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The canonical SMILES for 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate is CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
The InChIKey is IEKOTSCYBBDIJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1.
What are the key properties of 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate?
4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate has a molecular weight of 458.41 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate is sourced from PubChem (CID 3959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).