3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide

C34H32ClN3O5 — CID 167229831

IUPAC3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NCCOc3cc4ccccc4cc3C(=O)Nc3ccc(Cl)cc3O)c(OCCCN)cc2c1
InChIInChI=1S/C34H32ClN3O5/c1-21-7-8-24-17-27(32(19-25(24)15-21)42-13-4-11-36)33(40)37-12-14-43-31-18-23-6-3-2-5-22(23)16-28(31)34(41)38-29-10-9-26(35)20-30(29)39/h2-3,5-10,15-20,39H,4,11-14,36H2,1H3,(H,37,40)(H,38,41)
InChIKeyVVPZYMIGJMZZRH-UHFFFAOYSA-N
MW598.10 g/mol
LogP6.45
Rot. Bonds11

About 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide

3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide (PubChem CID 167229831) has the molecular formula C34H32ClN3O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide
PubChem CID167229831
Molecular FormulaC34H32ClN3O5
Molecular Weight598.10 g/mol
Exact Mass597.20
IUPAC Name3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NCCOc3cc4ccccc4cc3C(=O)Nc3ccc(Cl)cc3O)c(OCCCN)cc2c1
InChIInChI=1S/C34H32ClN3O5/c1-21-7-8-24-17-27(32(19-25(24)15-21)42-13-4-11-36)33(40)37-12-14-43-31-18-23-6-3-2-5-22(23)16-28(31)34(41)38-29-10-9-26(35)20-30(29)39/h2-3,5-10,15-20,39H,4,11-14,36H2,1H3,(H,37,40)(H,38,41)
InChIKeyVVPZYMIGJMZZRH-UHFFFAOYSA-N
XLogP6.45
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-butoxy-4-chlorophenyl)naphthalene-2-carboxamide
CID 90944531
3-(3-aminopropoxy)-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 90697122
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-5-methylbenzamide
CID 31336337
N-[2-[3-[(5-amino-2,2,4,4-tetramethylpentyl)amino]propoxy]-4-chlorophenyl]-3-hydroxynaphthalene-2-carboxamide;ethane
CID 143981565
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
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009457
N-(2-amino-4-chlorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 91687381
4-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531985
N-[2-(2-aminophenoxy)ethyl]-2-hydroxy-5-methylbenzamide
CID 61031629
N-[2-(4-chlorophenoxy)ethyl]-2-iodo-4-methylbenzamide
CID 100527523

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide?
The IUPAC name of 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide (CID 167229831) is 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide.
What is the SMILES notation for 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide?
The canonical SMILES for 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide is Cc1ccc2cc(C(=O)NCCOc3cc4ccccc4cc3C(=O)Nc3ccc(Cl)cc3O)c(OCCCN)cc2c1.
What is the InChIKey of 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide?
The InChIKey is VVPZYMIGJMZZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O5/c1-21-7-8-24-17-27(32(19-25(24)15-21)42-13-4-11-36)33(40)37-12-14-43-31-18-23-6-3-2-5-22(23)16-28(31)34(41)38-29-10-9-26(35)20-30(29)39/h2-3,5-10,15-20,39H,4,11-14,36H2,1H3,(H,37,40)(H,38,41).
What are the key properties of 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide?
3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide has a molecular weight of 598.10 g/mol, XLogP of 6.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-N-[2-[3-[(4-chloro-2-hydroxyphenyl)carbamoyl]naphthalen-2-yl]oxyethyl]-6-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 167229831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).