2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide

C27H40N4O3 — CID 91548392

IUPAC2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide
SMILESCCCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC(O)Nc2ccccc2)CC1
InChIInChI=1S/C27H40N4O3/c1-5-9-23(34-24-16-18(2)26(28)20(4)19(24)3)27(33)30-22-12-14-31(15-13-22)17-25(32)29-21-10-7-6-8-11-21/h6-8,10-11,16,22-23,25,29,32H,5,9,12-15,17,28H2,1-4H3,(H,30,33)
InChIKeyNPAWJYTYULRMDC-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.75
Rot. Bonds10

About 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide

2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide (PubChem CID 91548392) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide
PubChem CID91548392
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide
SMILESCCCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC(O)Nc2ccccc2)CC1
InChIInChI=1S/C27H40N4O3/c1-5-9-23(34-24-16-18(2)26(28)20(4)19(24)3)27(33)30-22-12-14-31(15-13-22)17-25(32)29-21-10-7-6-8-11-21/h6-8,10-11,16,22-23,25,29,32H,5,9,12-15,17,28H2,1-4H3,(H,30,33)
InChIKeyNPAWJYTYULRMDC-UHFFFAOYSA-N
XLogP3.75
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.75
H-Bond Donors ≤ 54
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-(2-isopropyl-5-methylphenoxy)-N-[2-(4-propionyl-1-piperazinyl)phenyl]acetamide
CID 2944268
N-[3-(acetylamino)-2,4-dimethylbenzyl]-2-(2,5-dimethylphenoxy)acetamide
CID 7474654
N-[2-(4-methoxyanilino)ethyl]-4-methyl-2-(3-phenylphenoxy)pentanamide
CID 44408700
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide
CID 90328745
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]oxane-2-carboxamide
CID 155288246
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
CID 155379121
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
CID 155379137
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
CID 155379153
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-hydroxyethyl)morpholine-2-carboxamide
CID 155379298
(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
CID 155379333
2-[2-[[3-[3-[4-(Aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]morpholin-4-yl]acetic acid
CID 155379335
(2R)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
CID 155379456

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide?
The IUPAC name of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide (CID 91548392) is 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide.
What is the SMILES notation for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide?
The canonical SMILES for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide is CCCC(Oc1cc(C)c(N)c(C)c1C)C(=O)NC1CCN(CC(O)Nc2ccccc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide?
The InChIKey is NPAWJYTYULRMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-5-9-23(34-24-16-18(2)26(28)20(4)19(24)3)27(33)30-22-12-14-31(15-13-22)17-25(32)29-21-10-7-6-8-11-21/h6-8,10-11,16,22-23,25,29,32H,5,9,12-15,17,28H2,1-4H3,(H,30,33).
What are the key properties of 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide?
2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide has a molecular weight of 468.64 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5-trimethylphenoxy)-N-[1-(2-anilino-2-hydroxyethyl)piperidin-4-yl]pentanamide is sourced from PubChem (CID 91548392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).