1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate

C19H30N2O2 — CID 142693281

IUPAC1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate
SMILESCC(NCCCN(C)C)OC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C19H30N2O2/c1-16(20-14-9-15-21(2)3)23-18(22)19(12-7-8-13-19)17-10-5-4-6-11-17/h4-6,10-11,16,20H,7-9,12-15H2,1-3H3
InChIKeyXKLGLXFTSRADKY-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.93
Rot. Bonds8

About 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate

1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate (PubChem CID 142693281) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate
PubChem CID142693281
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate
SMILESCC(NCCCN(C)C)OC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C19H30N2O2/c1-16(20-14-9-15-21(2)3)23-18(22)19(12-7-8-13-19)17-10-5-4-6-11-17/h4-6,10-11,16,20H,7-9,12-15H2,1-3H3
InChIKeyXKLGLXFTSRADKY-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate (CID 142693281) is 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate is CC(NCCCN(C)C)OC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate?
The InChIKey is XKLGLXFTSRADKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-16(20-14-9-15-21(2)3)23-18(22)19(12-7-8-13-19)17-10-5-4-6-11-17/h4-6,10-11,16,20H,7-9,12-15H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate?
1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]ethyl 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 142693281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).