N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide

C24H38N4O — CID 131892617

IUPACN-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)NCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H38N4O/c1-4-22-25-10-14-28(22)13-9-23(29)26-16-18-7-11-27(12-8-18)17-19-5-6-20-15-21(19)24(20,2)3/h5,10,14,18,20-21H,4,6-9,11-13,15-17H2,1-3H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyJPEBBOJETAUSMY-SFTDATJTSA-N
MW398.60 g/mol
LogP3.66
Rot. Bonds8

About N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide

N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide (PubChem CID 131892617) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide
PubChem CID131892617
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC NameN-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)NCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H38N4O/c1-4-22-25-10-14-28(22)13-9-23(29)26-16-18-7-11-27(12-8-18)17-19-5-6-20-15-21(19)24(20,2)3/h5,10,14,18,20-21H,4,6-9,11-13,15-17H2,1-3H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyJPEBBOJETAUSMY-SFTDATJTSA-N
XLogP3.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylimidazol-1-yl)-N-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]propanamide
CID 131932994
4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 131924590
ethyl 1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidine-4-carboxylate
CID 124528714
[1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]piperidin-4-yl]methanamine
CID 69455483
N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide
CID 98132249
N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-3-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 131921194
3-(2-ethylimidazol-1-yl)-N-[[(2S)-8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 125161054
N-(cyclopentylmethyl)-2-(2-ethylimidazol-1-yl)ethanamine
CID 62567010
(3R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-3-amine
CID 142325880
3-(2-ethylimidazol-1-yl)-N-[[4-[1-methyl-4-(3-methyl-4-pyridinyl)pyrazol-3-yl]cyclohexyl]methyl]propanamide
CID 98132846
3-cyclopentyl-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561520
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CID 91793772

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide?
The IUPAC name of N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide (CID 131892617) is N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide?
The canonical SMILES for N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide is CCc1nccn1CCC(=O)NCC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide?
The InChIKey is JPEBBOJETAUSMY-SFTDATJTSA-N. The full InChI is InChI=1S/C24H38N4O/c1-4-22-25-10-14-28(22)13-9-23(29)26-16-18-7-11-27(12-8-18)17-19-5-6-20-15-21(19)24(20,2)3/h5,10,14,18,20-21H,4,6-9,11-13,15-17H2,1-3H3,(H,26,29)/t20-,21-/m0/s1.
What are the key properties of N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide?
N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide has a molecular weight of 398.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide is sourced from PubChem (CID 131892617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).