(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide

C25H40N4O3 — CID 23933944

IUPAC(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide
SMILESCOCCN(Cc1ccc(C)cc1)C1CCN(C(C)=O)[C@@H](C(=O)NC2CCC(N)CC2)C1
InChIInChI=1S/C25H40N4O3/c1-18-4-6-20(7-5-18)17-28(14-15-32-3)23-12-13-29(19(2)30)24(16-23)25(31)27-22-10-8-21(26)9-11-22/h4-7,21-24H,8-17,26H2,1-3H3,(H,27,31)/t21?,22?,23?,24-/m1/s1
InChIKeyLZZAYRAOYKCFTF-YRTVTSRJSA-N
MW444.62 g/mol
LogP2.21
Rot. Bonds8

About (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide

(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide (PubChem CID 23933944) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide
PubChem CID23933944
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide
SMILESCOCCN(Cc1ccc(C)cc1)C1CCN(C(C)=O)[C@@H](C(=O)NC2CCC(N)CC2)C1
InChIInChI=1S/C25H40N4O3/c1-18-4-6-20(7-5-18)17-28(14-15-32-3)23-12-13-29(19(2)30)24(16-23)25(31)27-22-10-8-21(26)9-11-22/h4-7,21-24H,8-17,26H2,1-3H3,(H,27,31)/t21?,22?,23?,24-/m1/s1
InChIKeyLZZAYRAOYKCFTF-YRTVTSRJSA-N
XLogP2.21
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide (CID 23933944) is (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide is COCCN(Cc1ccc(C)cc1)C1CCN(C(C)=O)[C@@H](C(=O)NC2CCC(N)CC2)C1.
What is the InChIKey of (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide?
The InChIKey is LZZAYRAOYKCFTF-YRTVTSRJSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-18-4-6-20(7-5-18)17-28(14-15-32-3)23-12-13-29(19(2)30)24(16-23)25(31)27-22-10-8-21(26)9-11-22/h4-7,21-24H,8-17,26H2,1-3H3,(H,27,31)/t21?,22?,23?,24-/m1/s1.
What are the key properties of (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide?
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide is sourced from PubChem (CID 23933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).