N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide

C21H35N3O2 — CID 95785653

IUPACN-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide
SMILESCC(C)CCOCCNC(=O)CN(C)[C@@H]1CCCN(c2ccccc2)C1
InChIInChI=1S/C21H35N3O2/c1-18(2)11-14-26-15-12-22-21(25)17-23(3)20-10-7-13-24(16-20)19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyOEJWNSFZJKPYSO-HXUWFJFHSA-N
MW361.53 g/mol
LogP2.77
Rot. Bonds10

About N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide

N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide (PubChem CID 95785653) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide
PubChem CID95785653
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide
SMILESCC(C)CCOCCNC(=O)CN(C)[C@@H]1CCCN(c2ccccc2)C1
InChIInChI=1S/C21H35N3O2/c1-18(2)11-14-26-15-12-22-21(25)17-23(3)20-10-7-13-24(16-20)19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyOEJWNSFZJKPYSO-HXUWFJFHSA-N
XLogP2.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide (CID 95785653) is N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide is CC(C)CCOCCNC(=O)CN(C)[C@@H]1CCCN(c2ccccc2)C1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide?
The InChIKey is OEJWNSFZJKPYSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-18(2)11-14-26-15-12-22-21(25)17-23(3)20-10-7-13-24(16-20)19-8-5-4-6-9-19/h4-6,8-9,18,20H,7,10-17H2,1-3H3,(H,22,25)/t20-/m1/s1.
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide?
N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide has a molecular weight of 361.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-2-[methyl-[(3R)-1-phenylpiperidin-3-yl]amino]acetamide is sourced from PubChem (CID 95785653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).