4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide

C22H30N4O3 — CID 175146658

IUPAC4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide
SMILESCc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)13-25(14-16(3)4)20-11-8-18(12-21(20)26(28)29)22(24-27)23-19-9-6-17(5)7-10-19/h6-12,15-16,27H,13-14H2,1-5H3,(H,23,24)
InChIKeyCAKRNNOQVLNFJS-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.08
Rot. Bonds8

About 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide

4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide (PubChem CID 175146658) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide
PubChem CID175146658
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide
SMILESCc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)13-25(14-16(3)4)20-11-8-18(12-21(20)26(28)29)22(24-27)23-19-9-6-17(5)7-10-19/h6-12,15-16,27H,13-14H2,1-5H3,(H,23,24)
InChIKeyCAKRNNOQVLNFJS-UHFFFAOYSA-N
XLogP5.08
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
CID 130303137
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide (CID 175146658) is 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide is Cc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide?
The InChIKey is CAKRNNOQVLNFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)13-25(14-16(3)4)20-11-8-18(12-21(20)26(28)29)22(24-27)23-19-9-6-17(5)7-10-19/h6-12,15-16,27H,13-14H2,1-5H3,(H,23,24).
What are the key properties of 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide?
4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide has a molecular weight of 398.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 175146658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).