(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine

C34H53NO3 — CID 57248223

IUPAC(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCO[C@@]1(N(C)C(C)CCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H53NO3/c1-5-7-9-10-18-24-38-34(35(4)29(3)19-13-8-6-2)26-32(36-27-30-20-14-11-15-21-30)25-33(34)37-28-31-22-16-12-17-23-31/h11-12,14-17,20-23,29,32-33H,5-10,13,18-19,24-28H2,1-4H3/t29?,32-,33+,34-/m0/s1
InChIKeyAAMUFLOSVWFUPE-HSRUTRRWSA-N
MW523.80 g/mol
LogP8.53
Rot. Bonds19

About (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine

(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine (PubChem CID 57248223) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine
PubChem CID57248223
Molecular FormulaC34H53NO3
Molecular Weight523.80 g/mol
Exact Mass523.40
IUPAC Name(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCO[C@@]1(N(C)C(C)CCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C34H53NO3/c1-5-7-9-10-18-24-38-34(35(4)29(3)19-13-8-6-2)26-32(36-27-30-20-14-11-15-21-30)25-33(34)37-28-31-22-16-12-17-23-31/h11-12,14-17,20-23,29,32-33H,5-10,13,18-19,24-28H2,1-4H3/t29?,32-,33+,34-/m0/s1
InChIKeyAAMUFLOSVWFUPE-HSRUTRRWSA-N
XLogP8.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
CID 57028072
tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate
CID 57054078
ethyl 6-[[(1S,2R,4S)-1-heptoxy-2,4-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoate
CID 57046533
(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70583794
dodecylperoxymethylbenzene
CID 88509810
(1R,2S,3R,5S)-N-methyl-2-pentoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70586172
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
N-benzyl-N-methylheptan-2-amine
CID 101048002
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The IUPAC name of (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine (CID 57248223) is (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine.
What is the SMILES notation for (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The canonical SMILES for (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine is CCCCCCCO[C@@]1(N(C)C(C)CCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The InChIKey is AAMUFLOSVWFUPE-HSRUTRRWSA-N. The full InChI is InChI=1S/C34H53NO3/c1-5-7-9-10-18-24-38-34(35(4)29(3)19-13-8-6-2)26-32(36-27-30-20-14-11-15-21-30)25-33(34)37-28-31-22-16-12-17-23-31/h11-12,14-17,20-23,29,32-33H,5-10,13,18-19,24-28H2,1-4H3/t29?,32-,33+,34-/m0/s1.
What are the key properties of (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
(1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine has a molecular weight of 523.80 g/mol, XLogP of 8.53, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-heptan-2-yl-1-heptoxy-N-methyl-2,4-bis(phenylmethoxy)cyclopentan-1-amine is sourced from PubChem (CID 57248223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).