tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate

C21H26N2O3 — CID 58336405

IUPACtert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate
SMILESCc1ccc2cc(C(=O)/C=C/N(C)C)cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C21H26N2O3/c1-14-7-8-15-12-16(19(24)9-10-23(5)6)13-18(17(15)11-14)22-20(25)26-21(2,3)4/h7-13H,1-6H3,(H,22,25)/b10-9+
InChIKeyQAJGVGHAUBDNIF-MDZDMXLPSA-N
MW354.45 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate

tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate (PubChem CID 58336405) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate
PubChem CID58336405
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate
SMILESCc1ccc2cc(C(=O)/C=C/N(C)C)cc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C21H26N2O3/c1-14-7-8-15-12-16(19(24)9-10-23(5)6)13-18(17(15)11-14)22-20(25)26-21(2,3)4/h7-13H,1-6H3,(H,22,25)/b10-9+
InChIKeyQAJGVGHAUBDNIF-MDZDMXLPSA-N
XLogP4.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-(dimethylamino)prop-2-enoyl]-7-methoxynaphthalen-1-yl]carbamate
CID 67305617
tert-butyl N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]carbamate
CID 162401948
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-[6-[methoxy(methyl)carbamoyl]naphthalen-1-yl]carbamate
CID 141432303
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
tert-butyl N-(4-chloro-6-methylquinolin-2-yl)carbamate
CID 14991373
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate (CID 58336405) is tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate is Cc1ccc2cc(C(=O)/C=C/N(C)C)cc(NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate?
The InChIKey is QAJGVGHAUBDNIF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-7-8-15-12-16(19(24)9-10-23(5)6)13-18(17(15)11-14)22-20(25)26-21(2,3)4/h7-13H,1-6H3,(H,22,25)/b10-9+.
What are the key properties of tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate?
tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-7-methylnaphthalen-1-yl]carbamate is sourced from PubChem (CID 58336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).