[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate

C17H27N3O2 — CID 515587

IUPAC[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate
SMILESCC(C(OC(=O)N1CCN(C)CC1)c1ccccc1)N(C)C
InChIInChI=1S/C17H27N3O2/c1-14(18(2)3)16(15-8-6-5-7-9-15)22-17(21)20-12-10-19(4)11-13-20/h5-9,14,16H,10-13H2,1-4H3
InChIKeyWYJYCEGNRFRNLB-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.06
Rot. Bonds4

About [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate

[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate (PubChem CID 515587) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate
PubChem CID515587
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate
SMILESCC(C(OC(=O)N1CCN(C)CC1)c1ccccc1)N(C)C
InChIInChI=1S/C17H27N3O2/c1-14(18(2)3)16(15-8-6-5-7-9-15)22-17(21)20-12-10-19(4)11-13-20/h5-9,14,16H,10-13H2,1-4H3
InChIKeyWYJYCEGNRFRNLB-UHFFFAOYSA-N
XLogP2.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Benzyl 4-Hydroxy-1-piperidinecarboxylate
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Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
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CID 99794
3,4-Dimethyl-2-phenylmorpholine--hydrogen chloride (1/1)
CID 111021

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate (CID 515587) is [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate is CC(C(OC(=O)N1CCN(C)CC1)c1ccccc1)N(C)C.
What is the InChIKey of [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is WYJYCEGNRFRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14(18(2)3)16(15-8-6-5-7-9-15)22-17(21)20-12-10-19(4)11-13-20/h5-9,14,16H,10-13H2,1-4H3.
What are the key properties of [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate?
[2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-phenylpropyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 515587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).