1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine

C37H53N3O — CID 71495398

IUPAC1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine
SMILESCCCCCCCCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C37H53N3O/c1-4-7-8-9-10-14-27-40(35-21-23-37(24-22-35)41-31-33-15-12-11-13-16-33)36-25-28-38(29-26-36)30-32-17-19-34(20-18-32)39(5-2)6-3/h11-13,15-24,36H,4-10,14,25-31H2,1-3H3
InChIKeyBJJOYZBZKGDTST-UHFFFAOYSA-N
MW555.85 g/mol
LogP8.94
Rot. Bonds17

About 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine

1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine (PubChem CID 71495398) has the molecular formula C37H53N3O and a molecular weight of 555.85 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine
PubChem CID71495398
Molecular FormulaC37H53N3O
Molecular Weight555.85 g/mol
Exact Mass555.42
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine
SMILESCCCCCCCCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C37H53N3O/c1-4-7-8-9-10-14-27-40(35-21-23-37(24-22-35)41-31-33-15-12-11-13-16-33)36-25-28-38(29-26-36)30-32-17-19-34(20-18-32)39(5-2)6-3/h11-13,15-24,36H,4-10,14,25-31H2,1-3H3
InChIKeyBJJOYZBZKGDTST-UHFFFAOYSA-N
XLogP8.94
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(cyclohexylmethyl)-N-(4-phenylmethoxyphenyl)piperidin-4-amine
CID 21191023
N-methyl-1-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922484
1-[(4-chlorophenyl)methyl]-N-(3-methylbut-2-enyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 21190986
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
CID 10188703
phenoxymethylbenzene;tetradecane
CID 175006528
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 18380852
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]decanamide
CID 4235665

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine (CID 71495398) is 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine is CCCCCCCCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(N(CC)CC)cc2)CC1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine?
The InChIKey is BJJOYZBZKGDTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O/c1-4-7-8-9-10-14-27-40(35-21-23-37(24-22-35)41-31-33-15-12-11-13-16-33)36-25-28-38(29-26-36)30-32-17-19-34(20-18-32)39(5-2)6-3/h11-13,15-24,36H,4-10,14,25-31H2,1-3H3.
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine?
1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine has a molecular weight of 555.85 g/mol, XLogP of 8.94, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-N-octyl-N-(4-phenylmethoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 71495398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).