(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine

C31H47N3O2 — CID 138581203

IUPAC(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCC[C@]1(N2CCN(Cc3cccc(CO[C@H](CCNC)c4ccccc4)c3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C31H47N3O2/c1-5-31(15-21-36-30(2,3)25-31)34-19-17-33(18-20-34)23-26-10-9-11-27(22-26)24-35-29(14-16-32-4)28-12-7-6-8-13-28/h6-13,22,29,32H,5,14-21,23-25H2,1-4H3/t29-,31+/m1/s1
InChIKeyYIBAWXZWDJFTHS-VEEOACQBSA-N
MW493.74 g/mol
LogP5.41
Rot. Bonds11

About (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine

(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 138581203) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID138581203
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Name(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCC[C@]1(N2CCN(Cc3cccc(CO[C@H](CCNC)c4ccccc4)c3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C31H47N3O2/c1-5-31(15-21-36-30(2,3)25-31)34-19-17-33(18-20-34)23-26-10-9-11-27(22-26)24-35-29(14-16-32-4)28-12-7-6-8-13-28/h6-13,22,29,32H,5,14-21,23-25H2,1-4H3/t29-,31+/m1/s1
InChIKeyYIBAWXZWDJFTHS-VEEOACQBSA-N
XLogP5.41
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 138560415
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
CID 126539205
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
(3aS)-5-[3-[[(1R)-3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 142566938
[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 158980740
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine
CID 126538885
3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 139518610
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-cyano-2-pyridinyl)propanamide
CID 126538882
1-benzyl-4-[(2R)-2-methoxy-2-phenylethyl]piperazine
CID 10448132
1-[3-[(4,4-diethylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 63163114
1-[4-[[3-(propan-2-yloxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 176777487

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine (CID 138581203) is (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine is CC[C@]1(N2CCN(Cc3cccc(CO[C@H](CCNC)c4ccccc4)c3)CC2)CCOC(C)(C)C1.
What is the InChIKey of (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is YIBAWXZWDJFTHS-VEEOACQBSA-N. The full InChI is InChI=1S/C31H47N3O2/c1-5-31(15-21-36-30(2,3)25-31)34-19-17-33(18-20-34)23-26-10-9-11-27(22-26)24-35-29(14-16-32-4)28-12-7-6-8-13-28/h6-13,22,29,32H,5,14-21,23-25H2,1-4H3/t29-,31+/m1/s1.
What are the key properties of (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine?
(3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 493.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[[4-[(4S)-4-ethyl-2,2-dimethyloxan-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 138581203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).