N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride

C19H23ClN6O4 — CID 2724371

IUPACN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCl.NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H
InChIKeyDEOKFPFLXFNAON-UHFFFAOYSA-N
MW434.88 g/mol
LogP1.81
Rot. Bonds9

About N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride

N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride (PubChem CID 2724371) has the molecular formula C19H23ClN6O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride
PubChem CID2724371
Molecular FormulaC19H23ClN6O4
Molecular Weight434.88 g/mol
Exact Mass434.15
IUPAC NameN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride
SMILESCl.NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H
InChIKeyDEOKFPFLXFNAON-UHFFFAOYSA-N
XLogP1.81
TPSA165.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

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4-nitro-N-[2-({4-nitrobenzoyl}amino)cyclohexyl]benzamide
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4-nitro-N-[4-[(4-nitrobenzoyl)amino]cyclohexyl]benzamide
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CID 9549896
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CID 9864818
Bz-Ile-Glu-Gly-Arg-pNA acetate salt
CID 11979744
(2R)-2-benzamido-N'-hydroxy-N-phenyloctanediamide
CID 59033885
N-(2-(benzyl(methyl)amino)ethyl)-4-nitrobenzamide
CID 118607309
S 2238
CID 123853
Ac-Arg-Phe(4-NO2)-NHEt
CID 70701975

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride (CID 2724371) is N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride is Cl.NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride?
The InChIKey is DEOKFPFLXFNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4.ClH/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29;/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22);1H.
What are the key properties of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride?
N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride has a molecular weight of 434.88 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 2724371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).