5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid

C14H21N3O4 — CID 79165012

IUPAC5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
SMILESCc1cc(NCC(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)4-11(6-14(18)19)7-15-13-5-10(3)12(8-16-13)17(20)21/h5,8-9,11H,4,6-7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyCHDRLDYXXQUAJR-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.85
Rot. Bonds8

About 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid

5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid (PubChem CID 79165012) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
PubChem CID79165012
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
SMILESCc1cc(NCC(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)4-11(6-14(18)19)7-15-13-5-10(3)12(8-16-13)17(20)21/h5,8-9,11H,4,6-7H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyCHDRLDYXXQUAJR-UHFFFAOYSA-N
XLogP2.85
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
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'}

Analyze 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
CID 103079354
4-methyl-5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 79173745
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
1-N,1-N,4-trimethyl-2-N-(4-methyl-5-nitro-2-pyridinyl)pentane-1,2-diamine
CID 79173449
1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea
CID 154749625

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid (CID 79165012) is 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid is Cc1cc(NCC(CC(=O)O)CC(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid?
The InChIKey is CHDRLDYXXQUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)4-11(6-14(18)19)7-15-13-5-10(3)12(8-16-13)17(20)21/h5,8-9,11H,4,6-7H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid?
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 79165012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).