(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine

C21H33N3O — CID 129434121

IUPAC(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
SMILESCN1CCC(N(C)C[C@@H](NC[C@H]2CCC=CO2)c2ccccc2)CC1
InChIInChI=1S/C21H33N3O/c1-23-13-11-19(12-14-23)24(2)17-21(18-8-4-3-5-9-18)22-16-20-10-6-7-15-25-20/h3-5,7-9,15,19-22H,6,10-14,16-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyYBSVSYSDPNQMMK-NHCUHLMSSA-N
MW343.51 g/mol
LogP3.04
Rot. Bonds7

About (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine

(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine (PubChem CID 129434121) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
PubChem CID129434121
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
SMILESCN1CCC(N(C)C[C@@H](NC[C@H]2CCC=CO2)c2ccccc2)CC1
InChIInChI=1S/C21H33N3O/c1-23-13-11-19(12-14-23)24(2)17-21(18-8-4-3-5-9-18)22-16-20-10-6-7-15-25-20/h3-5,7-9,15,19-22H,6,10-14,16-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyYBSVSYSDPNQMMK-NHCUHLMSSA-N
XLogP3.04
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1-phenyl-2-pyridin-2-ylethanamine
CID 100687819
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-phenylacetate
CID 55036207
(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
CID 30113844
(2R)-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-2-methylsulfanylpropanamide
CID 95274469
N',N'-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethane-1,2-diamine
CID 62656324
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62064372
(1R)-N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(3-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 52539539
2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylethanamine
CID 103464163
(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
CID 99615093
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 62064923
3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
CID 55117440
4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 52910601

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine?
The IUPAC name of (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine (CID 129434121) is (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine?
The canonical SMILES for (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine is CN1CCC(N(C)C[C@@H](NC[C@H]2CCC=CO2)c2ccccc2)CC1.
What is the InChIKey of (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine?
The InChIKey is YBSVSYSDPNQMMK-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H33N3O/c1-23-13-11-19(12-14-23)24(2)17-21(18-8-4-3-5-9-18)22-16-20-10-6-7-15-25-20/h3-5,7-9,15,19-22H,6,10-14,16-17H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine?
(1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine has a molecular weight of 343.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 129434121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).