N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride

C56H51ClN2O4 — CID 161414103

IUPACN-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride
SMILESCOc1ccc2ccccc2c1C(=O)Cl.COc1ccc2ccccc2c1C(=O)N(Cc1ccccc1)C1Cc2ccccc2C1.c1ccc(CNC2Cc3ccccc3C2)cc1
InChIInChI=1S/C28H25NO2.C16H17N.C12H9ClO2/c1-31-26-16-15-21-11-7-8-14-25(21)27(26)28(30)29(19-20-9-3-2-4-10-20)24-17-22-12-5-6-13-23(22)18-24;1-2-6-13(7-3-1)12-17-16-10-14-8-4-5-9-15(14)11-16;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-16,24H,17-19H2,1H3;1-9,16-17H,10-12H2;2-7H,1H3
InChIKeyVVVSETTUODNNCN-UHFFFAOYSA-N
MW851.49 g/mol
LogP11.83
Rot. Bonds10

About N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride

N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride (PubChem CID 161414103) has the molecular formula C56H51ClN2O4 and a molecular weight of 851.49 g/mol. Its IUPAC name is N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride.

Molecular Properties

Compound NameN-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride
PubChem CID161414103
Molecular FormulaC56H51ClN2O4
Molecular Weight851.49 g/mol
Exact Mass850.35
IUPAC NameN-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride
SMILESCOc1ccc2ccccc2c1C(=O)Cl.COc1ccc2ccccc2c1C(=O)N(Cc1ccccc1)C1Cc2ccccc2C1.c1ccc(CNC2Cc3ccccc3C2)cc1
InChIInChI=1S/C28H25NO2.C16H17N.C12H9ClO2/c1-31-26-16-15-21-11-7-8-14-25(21)27(26)28(30)29(19-20-9-3-2-4-10-20)24-17-22-12-5-6-13-23(22)18-24;1-2-6-13(7-3-1)12-17-16-10-14-8-4-5-9-15(14)11-16;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-16,24H,17-19H2,1H3;1-9,16-17H,10-12H2;2-7H,1H3
InChIKeyVVVSETTUODNNCN-UHFFFAOYSA-N
XLogP11.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.49
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-N-[(4-methylphenyl)methyl]-5-propan-2-ylindazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-2-amine;1-methyl-5-propan-2-ylindazole-4-carbonyl chloride
CID 169427992
[1-[2,3-dihydro-1H-inden-2-yl-[(2-fluorophenyl)methyl]carbamoyl]naphthalen-2-yl] trifluoromethanesulfonate;N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-hydroxynaphthalene-1-carboxamide;N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-methoxynaphthalene-1-carboxamide;N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-(5-methylthiophen-2-yl)naphthalene-1-carboxamide;N-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine;2-methoxynaphthalene-1-carbonyl chloride;(5-methylthiophen-2-yl)boronic acid;tribromoborane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161117058
N-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-phenylbenzamide
CID 22566943
N-benzyl-4-[(cyclohexylamino)methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 22734198
2-methoxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279235
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylnaphthalene-1-carboxamide
CID 22567004
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
N-benzyl-2-(5-chloro-2-methoxyanilino)-N-cyclopropylacetamide
CID 60535262
methyl 4-(benzylamino)oxolane-2-carboxylate
CID 170166126
1,3-dimethoxynaphthalene-2-carbonyl chloride
CID 21275659

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride?
The IUPAC name of N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride (CID 161414103) is N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride.
What is the SMILES notation for N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride?
The canonical SMILES for N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride is COc1ccc2ccccc2c1C(=O)Cl.COc1ccc2ccccc2c1C(=O)N(Cc1ccccc1)C1Cc2ccccc2C1.c1ccc(CNC2Cc3ccccc3C2)cc1.
What is the InChIKey of N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride?
The InChIKey is VVVSETTUODNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2.C16H17N.C12H9ClO2/c1-31-26-16-15-21-11-7-8-14-25(21)27(26)28(30)29(19-20-9-3-2-4-10-20)24-17-22-12-5-6-13-23(22)18-24;1-2-6-13(7-3-1)12-17-16-10-14-8-4-5-9-15(14)11-16;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-16,24H,17-19H2,1H3;1-9,16-17H,10-12H2;2-7H,1H3.
What are the key properties of N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride?
N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride has a molecular weight of 851.49 g/mol, XLogP of 11.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-dihydro-1H-inden-2-amine;N-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxynaphthalene-1-carboxamide;2-methoxynaphthalene-1-carbonyl chloride is sourced from PubChem (CID 161414103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).