benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate

C22H22N2O2 — CID 170494790

IUPACbenzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
SMILESNc1cccc2c(C=CCCNC(=O)OCc3ccccc3)cccc12
InChIInChI=1S/C22H22N2O2/c23-21-14-7-12-19-18(11-6-13-20(19)21)10-4-5-15-24-22(25)26-16-17-8-2-1-3-9-17/h1-4,6-14H,5,15-16,23H2,(H,24,25)
InChIKeyNJROUSAJNVFKLK-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.75
Rot. Bonds6

About benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate

benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate (PubChem CID 170494790) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
PubChem CID170494790
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namebenzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
SMILESNc1cccc2c(C=CCCNC(=O)OCc3ccccc3)cccc12
InChIInChI=1S/C22H22N2O2/c23-21-14-7-12-19-18(11-6-13-20(19)21)10-4-5-15-24-22(25)26-16-17-8-2-1-3-9-17/h1-4,6-14H,5,15-16,23H2,(H,24,25)
InChIKeyNJROUSAJNVFKLK-UHFFFAOYSA-N
XLogP4.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
CID 170493997
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(2,3-dioxo-1H-indol-7-yl)but-3-enyl]carbamate
CID 170494796
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-(4-quinolin-8-ylbut-3-enyl)carbamate
CID 170494232

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate (CID 170494790) is benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate is Nc1cccc2c(C=CCCNC(=O)OCc3ccccc3)cccc12.
What is the InChIKey of benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate?
The InChIKey is NJROUSAJNVFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c23-21-14-7-12-19-18(11-6-13-20(19)21)10-4-5-15-24-22(25)26-16-17-8-2-1-3-9-17/h1-4,6-14H,5,15-16,23H2,(H,24,25).
What are the key properties of benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate?
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).