N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide

C28H48N2O3 — CID 22957791

IUPACN-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)Nc1ccc(N(CC)CCO)cc1C
InChIInChI=1S/C28H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32)28(33)29-26-20-19-25(23-24(26)3)30(5-2)21-22-31/h19-20,23,31H,4-18,21-22H2,1-3H3,(H,29,33)
InChIKeyQCSMPBHPKGHQLJ-UHFFFAOYSA-N
MW460.70 g/mol
LogP6.80
Rot. Bonds20

About N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide

N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide (PubChem CID 22957791) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide.

Molecular Properties

Compound NameN-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide
PubChem CID22957791
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC NameN-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)C(=O)Nc1ccc(N(CC)CCO)cc1C
InChIInChI=1S/C28H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32)28(33)29-26-20-19-25(23-24(26)3)30(5-2)21-22-31/h19-20,23,31H,4-18,21-22H2,1-3H3,(H,29,33)
InChIKeyQCSMPBHPKGHQLJ-UHFFFAOYSA-N
XLogP6.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
N'-[4-(diethylamino)-2-methylphenyl]-N-(5-hydroxypentyl)oxamide
CID 108525861
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
3-[4-(dimethylamino)-2-methylphenyl]-1-(2-hydroxyethyl)-1-pentylurea
CID 111120559
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
N'-[4-(diethylamino)-2-methylphenyl]-N-(4-ethylphenyl)oxamide
CID 108522352
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide?
The IUPAC name of N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide (CID 22957791) is N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide.
What is the SMILES notation for N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide?
The canonical SMILES for N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide is CCCCCCCCCCCCCCCC(=O)C(=O)Nc1ccc(N(CC)CCO)cc1C.
What is the InChIKey of N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide?
The InChIKey is QCSMPBHPKGHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32)28(33)29-26-20-19-25(23-24(26)3)30(5-2)21-22-31/h19-20,23,31H,4-18,21-22H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide?
N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide has a molecular weight of 460.70 g/mol, XLogP of 6.80, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-2-oxoheptadecanamide is sourced from PubChem (CID 22957791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).