(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine

C20H43N3O — CID 39754147

IUPAC(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine
SMILESCOC(C)(C)CCC[C@H](C)CCNCCN1CCN(C(C)C)CC1
InChIInChI=1S/C20H43N3O/c1-18(2)23-16-14-22(15-17-23)13-12-21-11-9-19(3)8-7-10-20(4,5)24-6/h18-19,21H,7-17H2,1-6H3/t19-/m0/s1
InChIKeyKHGCOJZEDFXXQP-IBGZPJMESA-N
MW341.58 g/mol
LogP3.22
Rot. Bonds12

About (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine

(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine (PubChem CID 39754147) has the molecular formula C20H43N3O and a molecular weight of 341.58 g/mol. Its IUPAC name is (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine.

Molecular Properties

Compound Name(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine
PubChem CID39754147
Molecular FormulaC20H43N3O
Molecular Weight341.58 g/mol
Exact Mass341.34
IUPAC Name(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine
SMILESCOC(C)(C)CCC[C@H](C)CCNCCN1CCN(C(C)C)CC1
InChIInChI=1S/C20H43N3O/c1-18(2)23-16-14-22(15-17-23)13-12-21-11-9-19(3)8-7-10-20(4,5)24-6/h18-19,21H,7-17H2,1-6H3/t19-/m0/s1
InChIKeyKHGCOJZEDFXXQP-IBGZPJMESA-N
XLogP3.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine?
The IUPAC name of (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine (CID 39754147) is (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine.
What is the SMILES notation for (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine?
The canonical SMILES for (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine is COC(C)(C)CCC[C@H](C)CCNCCN1CCN(C(C)C)CC1.
What is the InChIKey of (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine?
The InChIKey is KHGCOJZEDFXXQP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H43N3O/c1-18(2)23-16-14-22(15-17-23)13-12-21-11-9-19(3)8-7-10-20(4,5)24-6/h18-19,21H,7-17H2,1-6H3/t19-/m0/s1.
What are the key properties of (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine?
(3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine has a molecular weight of 341.58 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-3,7-dimethyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]octan-1-amine is sourced from PubChem (CID 39754147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).