N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

C28H36N4O — CID 45169992

IUPACN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOCCN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(C2Cc3ccccc3C2)C1
InChIInChI=1S/C28H36N4O/c1-33-15-14-31(21-26-18-29-30-28(26)23-9-3-2-4-10-23)19-22-8-7-13-32(20-22)27-16-24-11-5-6-12-25(24)17-27/h2-6,9-12,18,22,27H,7-8,13-17,19-21H2,1H3,(H,29,30)
InChIKeyKCASPGNMRDZHDS-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.40
Rot. Bonds9

About N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 45169992) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID45169992
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOCCN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(C2Cc3ccccc3C2)C1
InChIInChI=1S/C28H36N4O/c1-33-15-14-31(21-26-18-29-30-28(26)23-9-3-2-4-10-23)19-22-8-7-13-32(20-22)27-16-24-11-5-6-12-25(24)17-27/h2-6,9-12,18,22,27H,7-8,13-17,19-21H2,1H3,(H,29,30)
InChIKeyKCASPGNMRDZHDS-UHFFFAOYSA-N
XLogP4.40
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-methoxyethanamine
CID 31043035
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 45195527
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 72892920
N-[[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methoxyethanamine
CID 25455629
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(3-methyl-1H-indol-2-yl)methyl]ethanamine
CID 45232706
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine
CID 45186972
N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 45206715
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine
CID 45223889
1-(1-cyclohexylpiperidin-3-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 45177609
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-methylpyrazolidin-3-yl)methyl]ethanamine
CID 74610318
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 45197682
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]ethanamine
CID 45235177

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 45169992) is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine is COCCN(Cc1cn[nH]c1-c1ccccc1)CC1CCCN(C2Cc3ccccc3C2)C1.
What is the InChIKey of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is KCASPGNMRDZHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-33-15-14-31(21-26-18-29-30-28(26)23-9-3-2-4-10-23)19-22-8-7-13-32(20-22)27-16-24-11-5-6-12-25(24)17-27/h2-6,9-12,18,22,27H,7-8,13-17,19-21H2,1H3,(H,29,30).
What are the key properties of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 444.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 45169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).