2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide

C30H43N3O3 — CID 18380845

IUPAC2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide
SMILESCC(C)CCN(CC1CCN(C(=O)CCC(C)C(N)=O)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H43N3O3/c1-23(2)15-18-33(27-10-12-28(13-11-27)36-22-26-7-5-4-6-8-26)21-25-16-19-32(20-17-25)29(34)14-9-24(3)30(31)35/h4-8,10-13,23-25H,9,14-22H2,1-3H3,(H2,31,35)
InChIKeyKFLQFEQIUXSTPM-UHFFFAOYSA-N
MW493.69 g/mol
LogP5.26
Rot. Bonds13

About 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide

2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide (PubChem CID 18380845) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide
PubChem CID18380845
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide
SMILESCC(C)CCN(CC1CCN(C(=O)CCC(C)C(N)=O)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H43N3O3/c1-23(2)15-18-33(27-10-12-28(13-11-27)36-22-26-7-5-4-6-8-26)21-25-16-19-32(20-17-25)29(34)14-9-24(3)30(31)35/h4-8,10-13,23-25H,9,14-22H2,1-3H3,(H2,31,35)
InChIKeyKFLQFEQIUXSTPM-UHFFFAOYSA-N
XLogP5.26
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
5-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-3-methyl-5-oxopentanamide
CID 70064602
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 90975181
3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 70065608
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119644698
4-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]pentan-1-one
CID 120559552
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
2-[4-(aminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 68551003
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911
1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 18380852
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide?
The IUPAC name of 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide (CID 18380845) is 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide.
What is the SMILES notation for 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide?
The canonical SMILES for 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide is CC(C)CCN(CC1CCN(C(=O)CCC(C)C(N)=O)CC1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide?
The InChIKey is KFLQFEQIUXSTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-23(2)15-18-33(27-10-12-28(13-11-27)36-22-26-7-5-4-6-8-26)21-25-16-19-32(20-17-25)29(34)14-9-24(3)30(31)35/h4-8,10-13,23-25H,9,14-22H2,1-3H3,(H2,31,35).
What are the key properties of 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide?
2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide has a molecular weight of 493.69 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[[N-(3-methylbutyl)-4-phenylmethoxyanilino]methyl]piperidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 18380845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).