4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C19H31N5O4 — CID 66728733

IUPAC4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(NCC(C)(C)O)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H31N5O4/c1-12(2)22-18(25)13-5-7-14(8-6-13)23-15-9-17(21-11-19(3,4)26)20-10-16(15)24(27)28/h9-10,12-14,26H,5-8,11H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyJDQZDXPGOFXILC-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.67
Rot. Bonds8

About 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 66728733) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID66728733
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(NCC(C)(C)O)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H31N5O4/c1-12(2)22-18(25)13-5-7-14(8-6-13)23-15-9-17(21-11-19(3,4)26)20-10-16(15)24(27)28/h9-10,12-14,26H,5-8,11H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyJDQZDXPGOFXILC-UHFFFAOYSA-N
XLogP2.67
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728470
4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86692820
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
4-[[5-amino-2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728446
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
N-cyclopropyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83269747
tert-butyl (NE)-N-[[4-[[5-nitro-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]cyclohexyl]methylidene]carbamate
CID 172598633
4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
CID 87127580
N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 47470181

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 66728733) is 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(Nc2cc(NCC(C)(C)O)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is JDQZDXPGOFXILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-12(2)22-18(25)13-5-7-14(8-6-13)23-15-9-17(21-11-19(3,4)26)20-10-16(15)24(27)28/h9-10,12-14,26H,5-8,11H2,1-4H3,(H,22,25)(H2,20,21,23).
What are the key properties of 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66728733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).