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

C19H22N6O4 — CID 13494

IUPACN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide
SMILESNC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O4/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)
InChIKeyRKDYKIHMFYAPMZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.39
Rot. Bonds9

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

N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide (PubChem CID 13494) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide
PubChem CID13494
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide
SMILESNC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O4/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)
InChIKeyRKDYKIHMFYAPMZ-UHFFFAOYSA-N
XLogP1.39
TPSA165.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.39
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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CID 76930
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CID 2134211
N-[2-(3-Nitro-phenyl)-1-(pyrrolidine-1-carbonyl)-vinyl]-benzamide
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4-methyl-N-(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)benzamide
CID 585895
N-benzyl-N'-(2-{4-[(4-nitrophenyl)carbonyl]piperazin-1-yl}ethyl)ethanediamide
CID 5111221
4-nitro-N-[2-({4-nitrobenzoyl}amino)cyclohexyl]benzamide
CID 3379821
4-nitro-N-[4-[(4-nitrobenzoyl)amino]cyclohexyl]benzamide
CID 4334654
(7S,13S)-13-[3-(diaminomethylideneamino)propyl]-20-fluoro-18-nitro-9,12,15-trioxo-2,8,11,14-tetrazabicyclo[14.4.0]icosa-1(16),17,19-triene-7-carboxamide
CID 9549896
(4S,10S)-4-(4-azanylbutyl)-17-fluoranyl-19-nitro-2,5,8-tris(oxidanylidene)-3,6,9,15-tetrazabicyclo[14.4.0]icosa-1(20),16,18-triene-10-carboxamide
CID 9549908
(S)-N-(8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-yl)benzamide
CID 9864818
(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 11979744

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide (CID 13494) is N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide is 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?
The InChIKey is RKDYKIHMFYAPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/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).
What are the key properties of N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide?
N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide has a molecular weight of 398.42 g/mol, XLogP of 1.39, 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 is sourced from PubChem (CID 13494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).