2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide

C26H42ClN3O3 — CID 68706968

IUPAC2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide
SMILESCCNC(=O)COC(c1cccc(Cl)c1)C1CCCN(C(CNC)CC2CCCCOC2)C1
InChIInChI=1S/C26H42ClN3O3/c1-3-29-25(31)19-33-26(21-9-6-11-23(27)15-21)22-10-7-12-30(17-22)24(16-28-2)14-20-8-4-5-13-32-18-20/h6,9,11,15,20,22,24,26,28H,3-5,7-8,10,12-14,16-19H2,1-2H3,(H,29,31)
InChIKeyMFXKBDPOONENSX-UHFFFAOYSA-N
MW480.09 g/mol
LogP4.04
Rot. Bonds11

About 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide

2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide (PubChem CID 68706968) has the molecular formula C26H42ClN3O3 and a molecular weight of 480.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide
PubChem CID68706968
Molecular FormulaC26H42ClN3O3
Molecular Weight480.09 g/mol
Exact Mass479.29
IUPAC Name2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide
SMILESCCNC(=O)COC(c1cccc(Cl)c1)C1CCCN(C(CNC)CC2CCCCOC2)C1
InChIInChI=1S/C26H42ClN3O3/c1-3-29-25(31)19-33-26(21-9-6-11-23(27)15-21)22-10-7-12-30(17-22)24(16-28-2)14-20-8-4-5-13-32-18-20/h6,9,11,15,20,22,24,26,28H,3-5,7-8,10,12-14,16-19H2,1-2H3,(H,29,31)
InChIKeyMFXKBDPOONENSX-UHFFFAOYSA-N
XLogP4.04
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
2-[(R)-[(3R)-1-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]-N-propylacetamide
CID 68710844
[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68715808
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68713678
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
CID 68712445
bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate
CID 87270524
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide?
The IUPAC name of 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide (CID 68706968) is 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide?
The canonical SMILES for 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide is CCNC(=O)COC(c1cccc(Cl)c1)C1CCCN(C(CNC)CC2CCCCOC2)C1.
What is the InChIKey of 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide?
The InChIKey is MFXKBDPOONENSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClN3O3/c1-3-29-25(31)19-33-26(21-9-6-11-23(27)15-21)22-10-7-12-30(17-22)24(16-28-2)14-20-8-4-5-13-32-18-20/h6,9,11,15,20,22,24,26,28H,3-5,7-8,10,12-14,16-19H2,1-2H3,(H,29,31).
What are the key properties of 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide?
2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide has a molecular weight of 480.09 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide is sourced from PubChem (CID 68706968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).