3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide

C21H27N3O2 — CID 109050428

IUPAC3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-4-14-22-20(25)16-8-7-9-17(15-16)21(26)23-18-10-12-19(13-11-18)24(5-2)6-3/h7-13,15H,4-6,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKVXUOJBPQSLOMQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.92
Rot. Bonds8

About 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide

3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide (PubChem CID 109050428) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
PubChem CID109050428
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
SMILESCCCNC(=O)c1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C21H27N3O2/c1-4-14-22-20(25)16-8-7-9-17(15-16)21(26)23-18-10-12-19(13-11-18)24(5-2)6-3/h7-13,15H,4-6,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKVXUOJBPQSLOMQ-UHFFFAOYSA-N
XLogP3.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-(4-ethylphenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050379
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
3-N-(3-acetamidophenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050420
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360
3-N-(4-bromo-3-methylphenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050442
1-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
CID 69320035
3-amino-N-[4-(diethylamino)phenyl]-4-methylbenzamide
CID 28723656
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109051156
3-N-[4-(4-methylpiperidin-1-yl)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
CID 109050431
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide (CID 109050428) is 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide is CCCNC(=O)c1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1.
What is the InChIKey of 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is KVXUOJBPQSLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-14-22-20(25)16-8-7-9-17(15-16)21(26)23-18-10-12-19(13-11-18)24(5-2)6-3/h7-13,15H,4-6,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide?
3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)phenyl]-1-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 109050428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).