N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride

C16H26ClN3O3S — CID 119506710

IUPACN-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
SMILESCCNCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-4-17-8-9-18-16(20)13-5-6-15(14(11-13)19(21)22)23-10-7-12(2)3;/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,18,20);1H
InChIKeyBXFNFBWMJZARQQ-UHFFFAOYSA-N
MW375.92 g/mol
LogP3.49
Rot. Bonds10

About N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride

N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride (PubChem CID 119506710) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
PubChem CID119506710
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC NameN-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
SMILESCCNCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-4-17-8-9-18-16(20)13-5-6-15(14(11-13)19(21)22)23-10-7-12(2)3;/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,18,20);1H
InChIKeyBXFNFBWMJZARQQ-UHFFFAOYSA-N
XLogP3.49
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 53.49
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-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 119504819
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride (CID 119506710) is N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride is CCNCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is BXFNFBWMJZARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-4-17-8-9-18-16(20)13-5-6-15(14(11-13)19(21)22)23-10-7-12(2)3;/h5-6,11-12,17H,4,7-10H2,1-3H3,(H,18,20);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119506710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).