(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine

C33H38N2O3 — CID 11420856

IUPAC(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C33H38N2O3/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-38-30-15-13-27(14-16-30)31-17-18-34-23-32(31)35-22-25-11-12-26-7-2-3-8-28(26)21-25/h2-5,7-16,21,31-32,34-35H,6,17-20,22-24H2,1H3/t31-,32-/m1/s1
InChIKeyLGNBQFHEQKEZPV-ROJLCIKYSA-N
MW510.68 g/mol
LogP6.07
Rot. Bonds12

About (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine

(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine (PubChem CID 11420856) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine
PubChem CID11420856
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C33H38N2O3/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-38-30-15-13-27(14-16-30)31-17-18-34-23-32(31)35-22-25-11-12-26-7-2-3-8-28(26)21-25/h2-5,7-16,21,31-32,34-35H,6,17-20,22-24H2,1H3/t31-,32-/m1/s1
InChIKeyLGNBQFHEQKEZPV-ROJLCIKYSA-N
XLogP6.07
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine?
The IUPAC name of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine (CID 11420856) is (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine?
The canonical SMILES for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1.
What is the InChIKey of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine?
The InChIKey is LGNBQFHEQKEZPV-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-38-30-15-13-27(14-16-30)31-17-18-34-23-32(31)35-22-25-11-12-26-7-2-3-8-28(26)21-25/h2-5,7-16,21,31-32,34-35H,6,17-20,22-24H2,1H3/t31-,32-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine?
(3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine has a molecular weight of 510.68 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-(naphthalen-2-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 11420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).