3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine

C26H46N4 — CID 71455186

IUPAC3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
SMILESC[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1
InChIInChI=1S/C26H46N4/c1-23-9-3-5-17-29(23)19-7-15-27-21-25-11-13-26(14-12-25)22-28-16-8-20-30-18-6-4-10-24(30)2/h11-14,23-24,27-28H,3-10,15-22H2,1-2H3/t23-,24-/m0/s1
InChIKeyCAAWJPKOKADKRS-ZEQRLZLVSA-N
MW414.68 g/mol
LogP4.39
Rot. Bonds12

About 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine

3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine (PubChem CID 71455186) has the molecular formula C26H46N4 and a molecular weight of 414.68 g/mol. Its IUPAC name is 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
PubChem CID71455186
Molecular FormulaC26H46N4
Molecular Weight414.68 g/mol
Exact Mass414.37
IUPAC Name3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
SMILESC[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1
InChIInChI=1S/C26H46N4/c1-23-9-3-5-17-29(23)19-7-15-27-21-25-11-13-26(14-12-25)22-28-16-8-20-30-18-6-4-10-24(30)2/h11-14,23-24,27-28H,3-10,15-22H2,1-2H3/t23-,24-/m0/s1
InChIKeyCAAWJPKOKADKRS-ZEQRLZLVSA-N
XLogP4.39
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
N-[[4-(difluoromethyl)phenyl]methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 115523425
N-(furan-3-ylmethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 55182404
N-[(3,4-difluorophenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43178246
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
N-[(1-ethylpyrrol-3-yl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 66397309
2-methoxy-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 43178235
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43224374
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
3-(2-methylpiperidin-1-yl)-N-(pyrimidin-4-ylmethyl)propan-1-amine
CID 62759298
3-(2-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 43193223
3-(2-methylpiperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 55248695

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine (CID 71455186) is 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine is C[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.
What is the InChIKey of 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine?
The InChIKey is CAAWJPKOKADKRS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H46N4/c1-23-9-3-5-17-29(23)19-7-15-27-21-25-11-13-26(14-12-25)22-28-16-8-20-30-18-6-4-10-24(30)2/h11-14,23-24,27-28H,3-10,15-22H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine?
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine has a molecular weight of 414.68 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 71455186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).