N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

C26H23NO4 — CID 57380653

IUPACN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H23NO4/c1-26(2,14-21-22(28)19-9-5-6-10-20(19)23(29)24(21)30)15-27-25(31)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,28H,14-15H2,1-2H3,(H,27,31)
InChIKeyJKVMGRSAXUWMNB-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.72
Rot. Bonds5

About N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (PubChem CID 57380653) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
PubChem CID57380653
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC NameN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H23NO4/c1-26(2,14-21-22(28)19-9-5-6-10-20(19)23(29)24(21)30)15-27-25(31)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,28H,14-15H2,1-2H3,(H,27,31)
InChIKeyJKVMGRSAXUWMNB-UHFFFAOYSA-N
XLogP4.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
(S)-N-(1-(1-hydroxy-1-phenylpropyl)piperidin-4-yl)-1-naphthamide
CID 44426500
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-methylbenzoic acid
CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997
4-[[(3-Phenylbenzoyl)amino]methyl]benzoic acid
CID 137653822
3''-tert-Butyl-5''-hydroxy-biphenyl-4-carboxylic acid benzylamide
CID 10618464
3-(1-Adamantylmethylcarbamoyl)naphthalene-2-carboxylic acid
CID 10618720
4-{[(Naphthalene-2-carbonyl)amino]methyl}benzoic acid
CID 17171920
2-[4-[[(3-Methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 23080067
(R)-(-)-N-[1-(1-Naphthyl)ethyl]phthalamic acid
CID 853685
(S)-(+)-N-(1-(1-Naphthyl)ethyl)phthalamic acid
CID 853686
1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
CID 57380654

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (CID 57380653) is N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is CC(C)(CNC(=O)c1ccc2ccccc2c1)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The InChIKey is JKVMGRSAXUWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-26(2,14-21-22(28)19-9-5-6-10-20(19)23(29)24(21)30)15-27-25(31)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,28H,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 57380653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).