2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide

C31H40N4O2 — CID 90963000

IUPAC2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide
SMILESCCC(Nc1c(C)c(C)c(N)c(C)c1C)C(=O)NC1CCN(c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C31H40N4O2/c1-6-28(34-30-22(4)20(2)29(32)21(3)23(30)5)31(36)33-24-16-18-35(19-17-24)25-12-14-27(15-13-25)37-26-10-8-7-9-11-26/h7-15,24,28,34H,6,16-19,32H2,1-5H3,(H,33,36)
InChIKeyPTYLWVMDTIYFFK-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.27
Rot. Bonds8

About 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide

2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide (PubChem CID 90963000) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide
PubChem CID90963000
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide
SMILESCCC(Nc1c(C)c(C)c(N)c(C)c1C)C(=O)NC1CCN(c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C31H40N4O2/c1-6-28(34-30-22(4)20(2)29(32)21(3)23(30)5)31(36)33-24-16-18-35(19-17-24)25-12-14-27(15-13-25)37-26-10-8-7-9-11-26/h7-15,24,28,34H,6,16-19,32H2,1-5H3,(H,33,36)
InChIKeyPTYLWVMDTIYFFK-UHFFFAOYSA-N
XLogP6.27
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide
CID 91255983
(2S)-2-acetamido-N-(1-phenylpiperidin-4-yl)pentanediamide
CID 91780032
2-amino-2-(4-methylphenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 120669904
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 69431819
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
3-amino-N-(1-phenylpiperidin-4-yl)butanamide;dihydrochloride
CID 119863025
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
(2S)-2-amino-N-[1-(2-methoxyphenyl)piperidin-4-yl]butanamide
CID 119866158
N-[1-(4-fluorophenyl)piperidin-4-yl]-2-pyrrol-1-ylbutanamide
CID 118767116
2-(4-phenoxyphenoxy)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 51324308
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide?
The IUPAC name of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide (CID 90963000) is 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide?
The canonical SMILES for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide is CCC(Nc1c(C)c(C)c(N)c(C)c1C)C(=O)NC1CCN(c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide?
The InChIKey is PTYLWVMDTIYFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-6-28(34-30-22(4)20(2)29(32)21(3)23(30)5)31(36)33-24-16-18-35(19-17-24)25-12-14-27(15-13-25)37-26-10-8-7-9-11-26/h7-15,24,28,34H,6,16-19,32H2,1-5H3,(H,33,36).
What are the key properties of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide?
2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide has a molecular weight of 500.69 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-[1-(4-phenoxyphenyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 90963000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).