2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one

C21H34N4O — CID 143244517

IUPAC2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(CC2CCN(CC3=CC=CCC3)CC2)C1=O
InChIInChI=1S/C21H34N4O/c1-16(2)13-21(3)19(26)25(20(22)23-21)15-18-9-11-24(12-10-18)14-17-7-5-4-6-8-17/h4-5,7,16,18H,6,8-15H2,1-3H3,(H2,22,23)
InChIKeyOZMSEBOVNBBQJQ-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.94
Rot. Bonds6

About 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one

2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one (PubChem CID 143244517) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
PubChem CID143244517
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one
SMILESCC(C)CC1(C)N=C(N)N(CC2CCN(CC3=CC=CCC3)CC2)C1=O
InChIInChI=1S/C21H34N4O/c1-16(2)13-21(3)19(26)25(20(22)23-21)15-18-9-11-24(12-10-18)14-17-7-5-4-6-8-17/h4-5,7,16,18H,6,8-15H2,1-3H3,(H2,22,23)
InChIKeyOZMSEBOVNBBQJQ-UHFFFAOYSA-N
XLogP2.94
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one (CID 143244517) is 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one is CC(C)CC1(C)N=C(N)N(CC2CCN(CC3=CC=CCC3)CC2)C1=O.
What is the InChIKey of 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
The InChIKey is OZMSEBOVNBBQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16(2)13-21(3)19(26)25(20(22)23-21)15-18-9-11-24(12-10-18)14-17-7-5-4-6-8-17/h4-5,7,16,18H,6,8-15H2,1-3H3,(H2,22,23).
What are the key properties of 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one?
2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one has a molecular weight of 358.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-4-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazol-4-one is sourced from PubChem (CID 143244517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).