N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine

C18H22N4O2 — CID 47054301

IUPACN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
SMILESCc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-3-2-4-15(11-14)13-21-9-7-16(8-10-21)20-18-6-5-17(12-19-18)22(23)24/h2-6,11-12,16H,7-10,13H2,1H3,(H,19,20)
InChIKeyANSMVXOCUZHHIF-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.37
Rot. Bonds5

About N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine

N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine (PubChem CID 47054301) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
PubChem CID47054301
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
SMILESCc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C18H22N4O2/c1-14-3-2-4-15(11-14)13-21-9-7-16(8-10-21)20-18-6-5-17(12-19-18)22(23)24/h2-6,11-12,16H,7-10,13H2,1H3,(H,19,20)
InChIKeyANSMVXOCUZHHIF-UHFFFAOYSA-N
XLogP3.37
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
furan-2-yl-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 18144589
[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
CID 96508229

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine (CID 47054301) is N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine is Cc1cccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine?
The InChIKey is ANSMVXOCUZHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14-3-2-4-15(11-14)13-21-9-7-16(8-10-21)20-18-6-5-17(12-19-18)22(23)24/h2-6,11-12,16H,7-10,13H2,1H3,(H,19,20).
What are the key properties of N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine?
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine has a molecular weight of 326.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 47054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).