N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide

C14H22N4O3 — CID 62682681

IUPACN-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-15-12-10-11(6-7-13(12)18(20)21)14(19)16-8-4-5-9-17(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,16,19)
InChIKeyJXICKPCXQLMPDU-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.71
Rot. Bonds8

About N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide

N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide (PubChem CID 62682681) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
PubChem CID62682681
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide
SMILESCNc1cc(C(=O)NCCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-15-12-10-11(6-7-13(12)18(20)21)14(19)16-8-4-5-9-17(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,16,19)
InChIKeyJXICKPCXQLMPDU-UHFFFAOYSA-N
XLogP1.71
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-(3-amino-3-oxopropyl)-3-(methylamino)-4-nitrobenzamide
CID 55102981
N-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770
N-[3-(dimethylamino)propyl]-4-hydrazinyl-3-nitrobenzamide
CID 62249235
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
CID 115621276
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide (CID 62682681) is N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide is CNc1cc(C(=O)NCCCCN(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide?
The InChIKey is JXICKPCXQLMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-15-12-10-11(6-7-13(12)18(20)21)14(19)16-8-4-5-9-17(2)3/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,16,19).
What are the key properties of N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide?
N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 62682681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).