[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate

C21H23N3O4 — CID 87926639

IUPAC[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate
SMILESCC(C)(C)OC(=O)N(Cc1ncc[nH]1)Cc1ccc(OC=O)c2ccccc12
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)24(13-19-22-10-11-23-19)12-15-8-9-18(27-14-25)17-7-5-4-6-16(15)17/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeySWJFOHYGWGCJCU-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.04
Rot. Bonds6

About [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate

[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate (PubChem CID 87926639) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate.

Molecular Properties

Compound Name[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate
PubChem CID87926639
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate
SMILESCC(C)(C)OC(=O)N(Cc1ncc[nH]1)Cc1ccc(OC=O)c2ccccc12
InChIInChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)24(13-19-22-10-11-23-19)12-15-8-9-18(27-14-25)17-7-5-4-6-16(15)17/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeySWJFOHYGWGCJCU-UHFFFAOYSA-N
XLogP4.04
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 91019599
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
tert-butyl N-[(4-bromonaphthalen-1-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 171127333
2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid
CID 139998712
phenyl N-(1H-imidazol-2-ylmethyl)-N-methylcarbamate
CID 63939472
cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
CID 21084424
tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 132608817
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
N-(1H-imidazol-2-ylmethyl)-N-methylnaphthalene-1-carboxamide
CID 63928694
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpropanamide
CID 64519424
N-(1H-imidazol-2-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-2-oxo-2-(1-phenylpyrazol-4-yl)acetamide
CID 166189086

Frequently Asked Questions

What is the IUPAC name of [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate?
The IUPAC name of [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate (CID 87926639) is [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate.
What is the SMILES notation for [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate?
The canonical SMILES for [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate is CC(C)(C)OC(=O)N(Cc1ncc[nH]1)Cc1ccc(OC=O)c2ccccc12.
What is the InChIKey of [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate?
The InChIKey is SWJFOHYGWGCJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)28-20(26)24(13-19-22-10-11-23-19)12-15-8-9-18(27-14-25)17-7-5-4-6-16(15)17/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate?
[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate has a molecular weight of 381.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate is sourced from PubChem (CID 87926639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).