[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone

C26H35N3O4 — CID 92989684

IUPAC[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1cc(CN2CCO[C@@H](CN3CCN(C(=O)c4ccc(C)cc4)CC3)C2)cc(OC)c1
InChIInChI=1S/C26H35N3O4/c1-20-4-6-22(7-5-20)26(30)29-10-8-27(9-11-29)18-25-19-28(12-13-33-25)17-21-14-23(31-2)16-24(15-21)32-3/h4-7,14-16,25H,8-13,17-19H2,1-3H3/t25-/m0/s1
InChIKeyWFAVHDPOEJUNJB-VWLOTQADSA-N
MW453.58 g/mol
LogP2.67
Rot. Bonds7

About [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 92989684) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID92989684
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1cc(CN2CCO[C@@H](CN3CCN(C(=O)c4ccc(C)cc4)CC3)C2)cc(OC)c1
InChIInChI=1S/C26H35N3O4/c1-20-4-6-22(7-5-20)26(30)29-10-8-27(9-11-29)18-25-19-28(12-13-33-25)17-21-14-23(31-2)16-24(15-21)32-3/h4-7,14-16,25H,8-13,17-19H2,1-3H3/t25-/m0/s1
InChIKeyWFAVHDPOEJUNJB-VWLOTQADSA-N
XLogP2.67
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989700
(3-methoxyphenyl)-[4-[[4-(pyridin-4-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 42862438
[4-[[4-(4-chlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 42861799
[4-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060338
[4-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060337
[4-[[4-(3-fluorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42861807
[(2R)-2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 93327745
N-cyclopentyl-N-[[(2S)-4-[(3-methoxyphenyl)methyl]morpholin-2-yl]methyl]-4-methylbenzamide
CID 92989898
(3,5-dimethoxyphenyl)-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 122135627
[2-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 42861811
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
(4-chlorophenyl)-[2-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861858

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 92989684) is [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone is COc1cc(CN2CCO[C@@H](CN3CCN(C(=O)c4ccc(C)cc4)CC3)C2)cc(OC)c1.
What is the InChIKey of [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is WFAVHDPOEJUNJB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-20-4-6-22(7-5-20)26(30)29-10-8-27(9-11-29)18-25-19-28(12-13-33-25)17-21-14-23(31-2)16-24(15-21)32-3/h4-7,14-16,25H,8-13,17-19H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 453.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).