1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone

C48H94N6O5 — CID 167665547

IUPAC1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCN(C(C)C)CC1.CC(C)N1CCN(C)CC1.COC(=O)C1CCN(C(C)C)CC1
InChIInChI=1S/C10H19NO2.3C10H19NO.C8H18N2/c1-8(2)11-6-4-9(5-7-11)10(12)13-3;1-8(2)11-6-4-10(5-7-11)9(3)12;2*1-8(2)11-6-4-5-10(7-11)9(3)12;1-8(2)10-6-4-9(3)5-7-10/h8-9H,4-7H2,1-3H3;3*8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeySOVJOONSIRMXBC-UHFFFAOYSA-N
MW835.32 g/mol
LogP7.01
Rot. Bonds9

About 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone

1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 167665547) has the molecular formula C48H94N6O5 and a molecular weight of 835.32 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone
PubChem CID167665547
Molecular FormulaC48H94N6O5
Molecular Weight835.32 g/mol
Exact Mass834.73
IUPAC Name1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCN(C(C)C)CC1.CC(C)N1CCN(C)CC1.COC(=O)C1CCN(C(C)C)CC1
InChIInChI=1S/C10H19NO2.3C10H19NO.C8H18N2/c1-8(2)11-6-4-9(5-7-11)10(12)13-3;1-8(2)11-6-4-10(5-7-11)9(3)12;2*1-8(2)11-6-4-5-10(7-11)9(3)12;1-8(2)10-6-4-9(3)5-7-10/h8-9H,4-7H2,1-3H3;3*8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeySOVJOONSIRMXBC-UHFFFAOYSA-N
XLogP7.01
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.32
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
methyl (3S)-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 79037827
(3R)-1-propan-2-ylpiperidine-3-carboxamide
CID 58431105
cyclopropyl-(1-propan-2-ylpyrrolidin-3-yl)methanone
CID 58803042
methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-4-carboxylate
CID 60638892
1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylazepane
CID 170616932
1-propan-2-ylazepane-3-carboxylic acid
CID 83618658
methyl 5-(cyclopentylamino)-1-propan-2-ylpiperidine-3-carboxylate
CID 83999822
methyl (3S)-1-(1-cyanopropan-2-yl)piperidine-3-carboxylate
CID 79039548
methyl 1-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78921832
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635
methyl 5-(cyclopropylamino)-1-propan-2-ylpiperidine-3-carboxylate
CID 83991561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The IUPAC name of 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone (CID 167665547) is 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone is CC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCCN(C(C)C)C1.CC(=O)C1CCN(C(C)C)CC1.CC(C)N1CCN(C)CC1.COC(=O)C1CCN(C(C)C)CC1.
What is the InChIKey of 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone?
The InChIKey is SOVJOONSIRMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.3C10H19NO.C8H18N2/c1-8(2)11-6-4-9(5-7-11)10(12)13-3;1-8(2)11-6-4-10(5-7-11)9(3)12;2*1-8(2)11-6-4-5-10(7-11)9(3)12;1-8(2)10-6-4-9(3)5-7-10/h8-9H,4-7H2,1-3H3;3*8,10H,4-7H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone?
1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 835.32 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 167665547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).