N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane

C31H44ClN3O3 — CID 143981565

IUPACN-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane
SMILESCC.CC(C)(CN)CC(C)(C)CNCCCOc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C29H38ClN3O3.C2H6/c1-28(2,18-31)17-29(3,4)19-32-12-7-13-36-26-16-22(30)10-11-24(26)33-27(35)23-14-20-8-5-6-9-21(20)15-25(23)34;1-2/h5-6,8-11,14-16,32,34H,7,12-13,17-19,31H2,1-4H3,(H,33,35);1-2H3
InChIKeyNDEGGKKQUWLLJW-UHFFFAOYSA-N
MW542.16 g/mol
LogP7.24
Rot. Bonds12

About N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane

N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane (PubChem CID 143981565) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane
PubChem CID143981565
Molecular FormulaC31H44ClN3O3
Molecular Weight542.16 g/mol
Exact Mass541.31
IUPAC NameN-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane
SMILESCC.CC(C)(CN)CC(C)(C)CNCCCOc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C29H38ClN3O3.C2H6/c1-28(2,18-31)17-29(3,4)19-32-12-7-13-36-26-16-22(30)10-11-24(26)33-27(35)23-14-20-8-5-6-9-21(20)15-25(23)34;1-2/h5-6,8-11,14-16,32,34H,7,12-13,17-19,31H2,1-4H3,(H,33,35);1-2H3
InChIKeyNDEGGKKQUWLLJW-UHFFFAOYSA-N
XLogP7.24
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.16
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropoxy)-N-(2-butoxy-4-chlorophenyl)naphthalene-2-carboxamide
CID 90944531
3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]naphthalene-2-carboxamide
CID 71566397
[2-[[3-[2-[[3-(3-aminopropoxy)naphthalene-2-carbonyl]amino]ethoxy]naphthalene-2-carbonyl]amino]-5-chlorophenyl] hydrogen sulfate
CID 166633977
3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide
CID 167229831
N-(2,5-dioctoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 71417500
3-(2-aminoethoxy)-N-(4-chlorophenyl)naphthalene-2-carboxamide;3-(3-aminopropoxy)-N-(4-chloro-2-hydroxyphenyl)naphthalene-2-carboxamide;N-[2-(3-aminopropoxy)-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;N-(4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide;3-hydroxy-N-pyrazin-2-ylnaphthalene-2-carboxamide;3-hydroxy-N-pyridin-2-ylnaphthalene-2-carboxamide;3-hydroxy-N-pyridin-4-ylnaphthalene-2-carboxamide;dihydrochloride
CID 159579729
N-[2,5-dichloro-4-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 19850925
N-(2-amino-4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 91687381
N-[2-chloro-4-[[3-chloro-4-[(3-hydroxynaphthalene-2-carbonyl)amino]phenyl]methyl]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 70561560
N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 20604815
N-[4-chloro-2-(3-hydroxy-3-methylbutoxy)phenyl]-2,2-dimethylpropanamide
CID 165344311
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane?
The IUPAC name of N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane (CID 143981565) is N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane.
What is the SMILES notation for N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane?
The canonical SMILES for N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane is CC.CC(C)(CN)CC(C)(C)CNCCCOc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane?
The InChIKey is NDEGGKKQUWLLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O3.C2H6/c1-28(2,18-31)17-29(3,4)19-32-12-7-13-36-26-16-22(30)10-11-24(26)33-27(35)23-14-20-8-5-6-9-21(20)15-25(23)34;1-2/h5-6,8-11,14-16,32,34H,7,12-13,17-19,31H2,1-4H3,(H,33,35);1-2H3.
What are the key properties of N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane?
N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane has a molecular weight of 542.16 g/mol, XLogP of 7.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane is sourced from PubChem (CID 143981565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).