1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide

C25H27N3O7 — CID 22210301

IUPAC1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide
SMILESCC(NC(=O)C1CC1(C)COC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O7/c1-15(20-9-5-7-16-6-3-4-8-21(16)20)26-23(29)22-13-25(22,2)14-35-24(30)17-10-18(27(31)32)12-19(11-17)28(33)34/h3-12,15,22,27-28,31,33H,13-14H2,1-2H3,(H,26,29)
InChIKeyFHKSIOQOZHDTFI-UHFFFAOYSA-N
MW481.51 g/mol
LogP1.71
Rot. Bonds8

About 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide (PubChem CID 22210301) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide
PubChem CID22210301
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide
SMILESCC(NC(=O)C1CC1(C)COC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O7/c1-15(20-9-5-7-16-6-3-4-8-21(16)20)26-23(29)22-13-25(22,2)14-35-24(30)17-10-18(27(31)32)12-19(11-17)28(33)34/h3-12,15,22,27-28,31,33H,13-14H2,1-2H3,(H,26,29)
InChIKeyFHKSIOQOZHDTFI-UHFFFAOYSA-N
XLogP1.71
TPSA150.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-(1-naphthalen-1-ylethyl)cyclopropane-1-carboxamide
CID 42907495
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8911226
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
3-amino-N-(1-naphthalen-1-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119686987
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
2-(cyclopropylmethylamino)-N-(1-naphthalen-1-ylethyl)acetamide;hydrochloride
CID 119687005

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide (CID 22210301) is 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide is CC(NC(=O)C1CC1(C)COC(=O)c1cc([NH+]([O-])O)cc([NH+]([O-])O)c1)c1cccc2ccccc12.
What is the InChIKey of 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide?
The InChIKey is FHKSIOQOZHDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-15(20-9-5-7-16-6-3-4-8-21(16)20)26-23(29)22-13-25(22,2)14-35-24(30)17-10-18(27(31)32)12-19(11-17)28(33)34/h3-12,15,22,27-28,31,33H,13-14H2,1-2H3,(H,26,29).
What are the key properties of 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide has a molecular weight of 481.51 g/mol, XLogP of 1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 22210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).