(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine

C36H57NO3 — CID 70583794

IUPAC(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H57NO3/c1-4-6-8-10-11-12-20-26-37(3)35-33(39-29-31-22-16-14-17-23-31)28-34(40-30-32-24-18-15-19-25-32)36(35)38-27-21-13-9-7-5-2/h14-19,22-25,33-36H,4-13,20-21,26-30H2,1-3H3/t33-,34+,35+,36+/m0/s1
InChIKeyPXBWRFSYVWUHNW-NJMTUYGZSA-N
MW551.86 g/mol
LogP8.97
Rot. Bonds22

About (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine

(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine (PubChem CID 70583794) has the molecular formula C36H57NO3 and a molecular weight of 551.86 g/mol. Its IUPAC name is (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine.

Molecular Properties

Compound Name(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
PubChem CID70583794
Molecular FormulaC36H57NO3
Molecular Weight551.86 g/mol
Exact Mass551.43
IUPAC Name(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H57NO3/c1-4-6-8-10-11-12-20-26-37(3)35-33(39-29-31-22-16-14-17-23-31)28-34(40-30-32-24-18-15-19-25-32)36(35)38-27-21-13-9-7-5-2/h14-19,22-25,33-36H,4-13,20-21,26-30H2,1-3H3/t33-,34+,35+,36+/m0/s1
InChIKeyPXBWRFSYVWUHNW-NJMTUYGZSA-N
XLogP8.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
CID 70583260
(1R,2S,3R,5S)-N-methyl-2-pentoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70586172
dodecylperoxymethylbenzene
CID 88509810
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
CID 70583774
(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57028072
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
CID 70584821
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine?
The IUPAC name of (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine (CID 70583794) is (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine.
What is the SMILES notation for (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine?
The canonical SMILES for (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine is CCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine?
The InChIKey is PXBWRFSYVWUHNW-NJMTUYGZSA-N. The full InChI is InChI=1S/C36H57NO3/c1-4-6-8-10-11-12-20-26-37(3)35-33(39-29-31-22-16-14-17-23-31)28-34(40-30-32-24-18-15-19-25-32)36(35)38-27-21-13-9-7-5-2/h14-19,22-25,33-36H,4-13,20-21,26-30H2,1-3H3/t33-,34+,35+,36+/m0/s1.
What are the key properties of (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine?
(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine has a molecular weight of 551.86 g/mol, XLogP of 8.97, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine is sourced from PubChem (CID 70583794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).