N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C28H35N5O5 — CID 167192386

IUPACN-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
SMILESCc1ccc(N2CCN(C(=O)COc3cccc([C@@H](C)N)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C28H35N5O5/c1-19-6-7-23(14-22(19)16-33(18-34)25-8-9-26(35)30-28(25)37)31-10-12-32(13-11-31)27(36)17-38-24-5-3-4-21(15-24)20(2)29/h3-7,14-15,18,20,25H,8-13,16-17,29H2,1-2H3,(H,30,35,37)/t20-,25?/m1/s1
InChIKeyCNDWNTGXOMXBES-VGOKPJQXSA-N
MW521.62 g/mol
LogP1.51
Rot. Bonds9

About N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 167192386) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

Compound NameN-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
PubChem CID167192386
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC NameN-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
SMILESCc1ccc(N2CCN(C(=O)COc3cccc([C@@H](C)N)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C28H35N5O5/c1-19-6-7-23(14-22(19)16-33(18-34)25-8-9-26(35)30-28(25)37)31-10-12-32(13-11-31)27(36)17-38-24-5-3-4-21(15-24)20(2)29/h3-7,14-15,18,20,25H,8-13,16-17,29H2,1-2H3,(H,30,35,37)/t20-,25?/m1/s1
InChIKeyCNDWNTGXOMXBES-VGOKPJQXSA-N
XLogP1.51
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide
CID 177202270
N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
CID 166484398
N-(2,6-dioxopiperidin-3-yl)-N-[(2-methylphenyl)methyl]formamide;ethane
CID 154670610
3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 174237914
5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662247
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 38573516
N-(2,6-dioxopiperidin-3-yl)-N-[(2-fluoro-6-methylphenyl)methyl]formamide
CID 171641343
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113079057
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555
N-[(1R)-1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 164592711

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The IUPAC name of N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 167192386) is N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.
What is the SMILES notation for N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The canonical SMILES for N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is Cc1ccc(N2CCN(C(=O)COc3cccc([C@@H](C)N)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The InChIKey is CNDWNTGXOMXBES-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-19-6-7-23(14-22(19)16-33(18-34)25-8-9-26(35)30-28(25)37)31-10-12-32(13-11-31)27(36)17-38-24-5-3-4-21(15-24)20(2)29/h3-7,14-15,18,20,25H,8-13,16-17,29H2,1-2H3,(H,30,35,37)/t20-,25?/m1/s1.
What are the key properties of N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 521.62 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 167192386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).