3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine

C30H45N3O — CID 25115116

IUPAC3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine
SMILESCC(CN1CCC(Oc2ccccc2CNCCCN2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C30H45N3O/c1-26(27-12-5-4-6-13-27)25-33-22-16-29(17-23-33)34-30-15-8-7-14-28(30)24-31-18-11-21-32-19-9-2-3-10-20-32/h4-8,12-15,26,29,31H,2-3,9-11,16-25H2,1H3
InChIKeyIMVZQIBCPAIERZ-UHFFFAOYSA-N
MW463.71 g/mol
LogP5.69
Rot. Bonds11

About 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine

3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine (PubChem CID 25115116) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine
PubChem CID25115116
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine
SMILESCC(CN1CCC(Oc2ccccc2CNCCCN2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C30H45N3O/c1-26(27-12-5-4-6-13-27)25-33-22-16-29(17-23-33)34-30-15-8-7-14-28(30)24-31-18-11-21-32-19-9-2-3-10-20-32/h4-8,12-15,26,29,31H,2-3,9-11,16-25H2,1H3
InChIKeyIMVZQIBCPAIERZ-UHFFFAOYSA-N
XLogP5.69
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylpropyl)-4-[2-(5-pyrrolidin-1-ylpentyl)phenoxy]piperidine
CID 25115343
2-morpholin-4-yl-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]ethanamine
CID 25114669
N-[[2-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 25116503
N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43225581
2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
N-[(2-cyclopentyloxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 39433302
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
1-propan-2-yl-4-[2-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
CID 142661887
N-[(2-cyclohexyloxyphenyl)methyl]ethanamine
CID 43277237
N-[(2-cycloheptyloxyphenyl)methyl]propan-2-amine
CID 82927515
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine?
The IUPAC name of 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine (CID 25115116) is 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine is CC(CN1CCC(Oc2ccccc2CNCCCN2CCCCCC2)CC1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine?
The InChIKey is IMVZQIBCPAIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O/c1-26(27-12-5-4-6-13-27)25-33-22-16-29(17-23-33)34-30-15-8-7-14-28(30)24-31-18-11-21-32-19-9-2-3-10-20-32/h4-8,12-15,26,29,31H,2-3,9-11,16-25H2,1H3.
What are the key properties of 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine?
3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine has a molecular weight of 463.71 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 25115116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).