(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine

C34H40N2O4 — CID 23647857

IUPAC(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
SMILESCOc1ccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc2c1
InChIInChI=1S/C34H40N2O4/c1-37-31-15-12-27-20-25(8-9-28(27)21-31)22-36-33-23-35-17-16-32(33)26-10-13-30(14-11-26)40-19-5-18-39-24-29-6-3-4-7-34(29)38-2/h3-4,6-15,20-21,32-33,35-36H,5,16-19,22-24H2,1-2H3/t32-,33-/m1/s1
InChIKeyVCSOBMPHCQAWIW-CZNDPXEESA-N
MW540.70 g/mol
LogP6.08
Rot. Bonds13

About (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine

(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (PubChem CID 23647857) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
PubChem CID23647857
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
SMILESCOc1ccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc2c1
InChIInChI=1S/C34H40N2O4/c1-37-31-15-12-27-20-25(8-9-28(27)21-31)22-36-33-23-35-17-16-32(33)26-10-13-30(14-11-26)40-19-5-18-39-24-29-6-3-4-7-34(29)38-2/h3-4,6-15,20-21,32-33,35-36H,5,16-19,22-24H2,1-2H3/t32-,33-/m1/s1
InChIKeyVCSOBMPHCQAWIW-CZNDPXEESA-N
XLogP6.08
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The IUPAC name of (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (CID 23647857) is (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.
What is the SMILES notation for (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The canonical SMILES for (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is COc1ccc2cc(CN[C@@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)ccc2c1.
What is the InChIKey of (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The InChIKey is VCSOBMPHCQAWIW-CZNDPXEESA-N. The full InChI is InChI=1S/C34H40N2O4/c1-37-31-15-12-27-20-25(8-9-28(27)21-31)22-36-33-23-35-17-16-32(33)26-10-13-30(14-11-26)40-19-5-18-39-24-29-6-3-4-7-34(29)38-2/h3-4,6-15,20-21,32-33,35-36H,5,16-19,22-24H2,1-2H3/t32-,33-/m1/s1.
What are the key properties of (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
(3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine has a molecular weight of 540.70 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(6-methoxynaphthalen-2-yl)methyl]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is sourced from PubChem (CID 23647857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).