4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide

C14H19ClN4O5 — CID 4634092

IUPAC4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
SMILESCCN(CC)CCCNC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN4O5/c1-3-17(4-2)7-5-6-16-14(20)10-8-11(18(21)22)13(15)12(9-10)19(23)24/h8-9H,3-7H2,1-2H3,(H,16,20)
InChIKeyYMQNFJYOPADDOD-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.62
Rot. Bonds9

About 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide

4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide (PubChem CID 4634092) has the molecular formula C14H19ClN4O5 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
PubChem CID4634092
Molecular FormulaC14H19ClN4O5
Molecular Weight358.78 g/mol
Exact Mass358.10
IUPAC Name4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
SMILESCCN(CC)CCCNC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN4O5/c1-3-17(4-2)7-5-6-16-14(20)10-8-11(18(21)22)13(15)12(9-10)19(23)24/h8-9H,3-7H2,1-2H3,(H,16,20)
InChIKeyYMQNFJYOPADDOD-UHFFFAOYSA-N
XLogP2.62
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
CID 122202498
N-[3-(diethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 110839509
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
N,N-dibutyl-4-chloro-3,5-dinitrobenzamide
CID 4634267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide (CID 4634092) is 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide is CCN(CC)CCCNC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide?
The InChIKey is YMQNFJYOPADDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O5/c1-3-17(4-2)7-5-6-16-14(20)10-8-11(18(21)22)13(15)12(9-10)19(23)24/h8-9H,3-7H2,1-2H3,(H,16,20).
What are the key properties of 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide?
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide has a molecular weight of 358.78 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4634092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).