4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one

C23H26N2O2 — CID 9264006

IUPAC4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN[C@@H]3CCN(Cc4ccccc4)C3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O2/c1-2-17-8-9-21-19(13-23(26)27-22(21)12-17)14-24-20-10-11-25(16-20)15-18-6-4-3-5-7-18/h3-9,12-13,20,24H,2,10-11,14-16H2,1H3/t20-/m1/s1
InChIKeySJOUGUKNBKFIIT-HXUWFJFHSA-N
MW362.47 g/mol
LogP3.72
Rot. Bonds6

About 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one

4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one (PubChem CID 9264006) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
PubChem CID9264006
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN[C@@H]3CCN(Cc4ccccc4)C3)cc(=O)oc2c1
InChIInChI=1S/C23H26N2O2/c1-2-17-8-9-21-19(13-23(26)27-22(21)12-17)14-24-20-10-11-25(16-20)15-18-6-4-3-5-7-18/h3-9,12-13,20,24H,2,10-11,14-16H2,1H3/t20-/m1/s1
InChIKeySJOUGUKNBKFIIT-HXUWFJFHSA-N
XLogP3.72
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
CID 44667369
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
N-(1-benzylpiperidin-4-yl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 4904725
1-benzyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 60982783
1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrrolidin-3-amine
CID 113222195
7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 86908994
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
7-ethyl-4-[[[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]methyl]chromen-2-one
CID 9266024
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
1-benzyl-N-[(5-iodofuran-2-yl)methyl]pyrrolidin-3-amine
CID 43784616

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one (CID 9264006) is 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one is CCc1ccc2c(CN[C@@H]3CCN(Cc4ccccc4)C3)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one?
The InChIKey is SJOUGUKNBKFIIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-17-8-9-21-19(13-23(26)27-22(21)12-17)14-24-20-10-11-25(16-20)15-18-6-4-3-5-7-18/h3-9,12-13,20,24H,2,10-11,14-16H2,1H3/t20-/m1/s1.
What are the key properties of 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one?
4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one has a molecular weight of 362.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 9264006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).