N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride

C13H22ClN3O3S — CID 119659634

IUPACN-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)N(C)CCC(N)C(C)C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O3S.ClH/c1-8(2)10(14)5-6-15(4)13(17)12-7-11(16(18)19)9(3)20-12;/h7-8,10H,5-6,14H2,1-4H3;1H
InChIKeyHDRLIZDPKFOLSI-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.83
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride

N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride (PubChem CID 119659634) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
PubChem CID119659634
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC NameN-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
SMILESCc1sc(C(=O)N(C)CCC(N)C(C)C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O3S.ClH/c1-8(2)10(14)5-6-15(4)13(17)12-7-11(16(18)19)9(3)20-12;/h7-8,10H,5-6,14H2,1-4H3;1H
InChIKeyHDRLIZDPKFOLSI-UHFFFAOYSA-N
XLogP2.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
N-(3-amino-4-methylpentyl)-5-methoxy-N-methyl-2-nitrobenzamide;hydrochloride
CID 119657897
N-(3-amino-4-methylpentyl)-5-ethyl-N,4-dimethylthiophene-2-carboxamide
CID 119658907
N-(3-amino-4-methylpentyl)-N,3,5-trimethylbenzamide;hydrochloride
CID 119658927
N-(3-amino-4-methylpentyl)-4-(4-methoxyphenyl)-N,5-dimethylthiophene-2-carboxamide;hydrochloride
CID 119657241
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(3-amino-4-methylpentyl)-N-methyl-5-nitrofuran-2-carboxamide;hydrochloride
CID 119658346
N-(3-amino-4-methylpentyl)-3,5-dihydroxy-N-methylbenzamide
CID 107705211
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
4-amino-N-(3-amino-4-methylpentyl)-N-methylbenzamide
CID 122080936

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride (CID 119659634) is N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride is Cc1sc(C(=O)N(C)CCC(N)C(C)C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride?
The InChIKey is HDRLIZDPKFOLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.ClH/c1-8(2)10(14)5-6-15(4)13(17)12-7-11(16(18)19)9(3)20-12;/h7-8,10H,5-6,14H2,1-4H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride?
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119659634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).