N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine

C20H25N3O3S — CID 2981366

IUPACN-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C20H25N3O3S/c1-26-20-8-5-17(23(24)25)13-19(20)21-16-9-11-22(12-10-16)14-15-3-6-18(27-2)7-4-15/h3-8,13,16,21H,9-12,14H2,1-2H3
InChIKeyCPERZVCDKXLMRR-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.40
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine

N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine (PubChem CID 2981366) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
PubChem CID2981366
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C20H25N3O3S/c1-26-20-8-5-17(23(24)25)13-19(20)21-16-9-11-22(12-10-16)14-15-3-6-18(27-2)7-4-15/h3-8,13,16,21H,9-12,14H2,1-2H3
InChIKeyCPERZVCDKXLMRR-UHFFFAOYSA-N
XLogP4.40
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
CID 508895
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923801
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine (CID 2981366) is N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine is COc1ccc([N+](=O)[O-])cc1NC1CCN(Cc2ccc(SC)cc2)CC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine?
The InChIKey is CPERZVCDKXLMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-26-20-8-5-17(23(24)25)13-19(20)21-16-9-11-22(12-10-16)14-15-3-6-18(27-2)7-4-15/h3-8,13,16,21H,9-12,14H2,1-2H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine?
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine has a molecular weight of 387.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 2981366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).