1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine

C19H33N3 — CID 167248853

IUPAC1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine
SMILESCC(C)N1CCC[C@@H]1C1CC=CC=C1CN1CCN(C)CC1
InChIInChI=1S/C19H33N3/c1-16(2)22-10-6-9-19(22)18-8-5-4-7-17(18)15-21-13-11-20(3)12-14-21/h4-5,7,16,18-19H,6,8-15H2,1-3H3/t18?,19-/m1/s1
InChIKeyIGQJICXIJBGZDZ-MUMRKEEXSA-N
MW303.49 g/mol
LogP2.61
Rot. Bonds4

About 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine

1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine (PubChem CID 167248853) has the molecular formula C19H33N3 and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine
PubChem CID167248853
Molecular FormulaC19H33N3
Molecular Weight303.49 g/mol
Exact Mass303.27
IUPAC Name1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine
SMILESCC(C)N1CCC[C@@H]1C1CC=CC=C1CN1CCN(C)CC1
InChIInChI=1S/C19H33N3/c1-16(2)22-10-6-9-19(22)18-8-5-4-7-17(18)15-21-13-11-20(3)12-14-21/h4-5,7,16,18-19H,6,8-15H2,1-3H3/t18?,19-/m1/s1
InChIKeyIGQJICXIJBGZDZ-MUMRKEEXSA-N
XLogP2.61
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 5424826
CID 782854
1-Ethyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
CID 2845760
1-(Cyclohex-3-en-1-ylmethyl)-4-(pentan-3-yl)piperazine
CID 3150616
1-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methyl-N-[(E)-4-methyl-5-(1-methylpiperidin-4-yl)pent-3-enyl]cyclopentan-1-amine
CID 132198543
1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
CID 166885654
(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 18641589
(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 18641595
2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 22161670
2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 22161699
(4R,4aS)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
CID 54246561
N,N-dimethyl-2-[6-(1-methylpiperidin-4-yl)-7,7a-dihydroindol-1-yl]ethanamine
CID 70187420
3-Ethyl-1-[4-(4-ethyl-2-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70814014

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine (CID 167248853) is 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine is CC(C)N1CCC[C@@H]1C1CC=CC=C1CN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine?
The InChIKey is IGQJICXIJBGZDZ-MUMRKEEXSA-N. The full InChI is InChI=1S/C19H33N3/c1-16(2)22-10-6-9-19(22)18-8-5-4-7-17(18)15-21-13-11-20(3)12-14-21/h4-5,7,16,18-19H,6,8-15H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine?
1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine has a molecular weight of 303.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 167248853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).