tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate

C26H26ClN3O4 — CID 70036797

IUPACtert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc(N)ccc3o2)c(CCCl)c2ccccc12
InChIInChI=1S/C26H26ClN3O4/c1-26(2,3)34-25(32)30-21-14-20(19(10-11-27)17-6-4-5-7-18(17)21)29-24(31)23-13-15-12-16(28)8-9-22(15)33-23/h4-9,12-14H,10-11,28H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXLKINOHRIRPDEI-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate

tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate (PubChem CID 70036797) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate
PubChem CID70036797
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Nametert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc(N)ccc3o2)c(CCCl)c2ccccc12
InChIInChI=1S/C26H26ClN3O4/c1-26(2,3)34-25(32)30-21-14-20(19(10-11-27)17-6-4-5-7-18(17)21)29-24(31)23-13-15-12-16(28)8-9-22(15)33-23/h4-9,12-14H,10-11,28H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXLKINOHRIRPDEI-UHFFFAOYSA-N
XLogP6.55
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitro-1-benzofuran-2-carbonyl)amino]naphthalen-1-yl]ethyl methanesulfonate
CID 87963282
tert-butyl N-[2-[(5-amino-1-benzofuran-2-carbonyl)amino]ethyl]carbamate
CID 104932643
tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 159951534
5-amino-N-(2,3-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 61090937
5-amino-N-tert-butyl-1-benzofuran-2-carboxamide
CID 61092383
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
5-amino-N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 61092001
tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
CID 157060860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate (CID 70036797) is tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3cc(N)ccc3o2)c(CCCl)c2ccccc12.
What is the InChIKey of tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate?
The InChIKey is XLKINOHRIRPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-26(2,3)34-25(32)30-21-14-20(19(10-11-27)17-6-4-5-7-18(17)21)29-24(31)23-13-15-12-16(28)8-9-22(15)33-23/h4-9,12-14H,10-11,28H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate?
tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate has a molecular weight of 479.96 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-amino-1-benzofuran-2-carbonyl)amino]-4-(2-chloroethyl)naphthalen-1-yl]carbamate is sourced from PubChem (CID 70036797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).