2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide

C28H39ClN4O3 — CID 87635087

IUPAC2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide
SMILESCc1c(C)c(OCC(=O)N(C)C2CCN(CC(O)NC3(c4ccccc4)CC3)CC2)c(Cl)c(C)c1N
InChIInChI=1S/C28H39ClN4O3/c1-18-19(2)27(25(29)20(3)26(18)30)36-17-24(35)32(4)22-10-14-33(15-11-22)16-23(34)31-28(12-13-28)21-8-6-5-7-9-21/h5-9,22-23,31,34H,10-17,30H2,1-4H3
InChIKeyODDQBXWGXZBUOC-UHFFFAOYSA-N
MW515.10 g/mol
LogP3.75
Rot. Bonds9

About 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide

2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 87635087) has the molecular formula C28H39ClN4O3 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide
PubChem CID87635087
Molecular FormulaC28H39ClN4O3
Molecular Weight515.10 g/mol
Exact Mass514.27
IUPAC Name2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide
SMILESCc1c(C)c(OCC(=O)N(C)C2CCN(CC(O)NC3(c4ccccc4)CC3)CC2)c(Cl)c(C)c1N
InChIInChI=1S/C28H39ClN4O3/c1-18-19(2)27(25(29)20(3)26(18)30)36-17-24(35)32(4)22-10-14-33(15-11-22)16-23(34)31-28(12-13-28)21-8-6-5-7-9-21/h5-9,22-23,31,34H,10-17,30H2,1-4H3
InChIKeyODDQBXWGXZBUOC-UHFFFAOYSA-N
XLogP3.75
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.10
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide
CID 22245801
2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-phenylacetamide
CID 20583340
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 10202552
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-methylacetamide
CID 87636291
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide
CID 22048564
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylpiperidin-4-yl)-N-methylacetamide;methane
CID 159325573
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]-N-ethylacetamide
CID 87635085
2-(4-amino-2,3,6-trimethylphenoxy)-N-[1-(2-ethylphenyl)piperidin-4-yl]-N-methylacetamide
CID 87635074
N-(4-amino-2,3,5,6-tetramethylphenyl)-2-[4-[[2-(4-amino-2,3,5-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]acetamide
CID 22245717
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-3-ethoxybenzoic acid
CID 61488462
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-methyl-N-(1-phenylpiperidin-4-yl)acetamide
CID 59336167

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide (CID 87635087) is 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide is Cc1c(C)c(OCC(=O)N(C)C2CCN(CC(O)NC3(c4ccccc4)CC3)CC2)c(Cl)c(C)c1N.
What is the InChIKey of 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is ODDQBXWGXZBUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O3/c1-18-19(2)27(25(29)20(3)26(18)30)36-17-24(35)32(4)22-10-14-33(15-11-22)16-23(34)31-28(12-13-28)21-8-6-5-7-9-21/h5-9,22-23,31,34H,10-17,30H2,1-4H3.
What are the key properties of 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide?
2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 515.10 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)-N-[1-[2-hydroxy-2-[(1-phenylcyclopropyl)amino]ethyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 87635087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).