N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine

C27H31N3O5 — CID 4279477

IUPACN-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1
InChIInChI=1S/C27H31N3O5/c1-33-26-17-23(30(31)32)9-10-24(26)28-22-12-14-29(15-13-22)18-21-8-11-25(27(16-21)34-2)35-19-20-6-4-3-5-7-20/h3-11,16-17,22,28H,12-15,18-19H2,1-2H3
InChIKeyQFCZXIRMLJBOBN-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.27
Rot. Bonds10

About N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine

N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine (PubChem CID 4279477) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
PubChem CID4279477
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1
InChIInChI=1S/C27H31N3O5/c1-33-26-17-23(30(31)32)9-10-24(26)28-22-12-14-29(15-13-22)18-21-8-11-25(27(16-21)34-2)35-19-20-6-4-3-5-7-20/h3-11,16-17,22,28H,12-15,18-19H2,1-2H3
InChIKeyQFCZXIRMLJBOBN-UHFFFAOYSA-N
XLogP5.27
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(2,4-dimethoxyphenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4222218
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781865
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine (CID 4279477) is N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine is COc1cc([N+](=O)[O-])ccc1NC1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The InChIKey is QFCZXIRMLJBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-33-26-17-23(30(31)32)9-10-24(26)28-22-12-14-29(15-13-22)18-21-8-11-25(27(16-21)34-2)35-19-20-6-4-3-5-7-20/h3-11,16-17,22,28H,12-15,18-19H2,1-2H3.
What are the key properties of N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine has a molecular weight of 477.56 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 4279477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).