tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate

C19H23ClN4O4 — CID 177290893

IUPACtert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
SMILESC/C(=C\CNC(=O)OC(C)(C)C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C19H23ClN4O4/c1-12(9-10-21-18(25)28-19(2,3)4)11-22-15-13-7-5-6-8-14(13)23-17(20)16(15)24(26)27/h5-9H,10-11H2,1-4H3,(H,21,25)(H,22,23)/b12-9+
InChIKeyPZHZFCKUOPNBPH-FMIVXFBMSA-N
MW406.87 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate

tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate (PubChem CID 177290893) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
PubChem CID177290893
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Nametert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
SMILESC/C(=C\CNC(=O)OC(C)(C)C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C19H23ClN4O4/c1-12(9-10-21-18(25)28-19(2,3)4)11-22-15-13-7-5-6-8-14(13)23-17(20)16(15)24(26)27/h5-9H,10-11H2,1-4H3,(H,21,25)(H,22,23)/b12-9+
InChIKeyPZHZFCKUOPNBPH-FMIVXFBMSA-N
XLogP4.68
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
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CID 89493332
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
CID 139793784
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
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tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
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CID 123208430
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
tert-butyl N-[3-(2H-indazol-3-yl)prop-2-enyl]carbamate
CID 169467636
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
CID 169468652
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate (CID 177290893) is tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate is C/C(=C\CNC(=O)OC(C)(C)C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate?
The InChIKey is PZHZFCKUOPNBPH-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-12(9-10-21-18(25)28-19(2,3)4)11-22-15-13-7-5-6-8-14(13)23-17(20)16(15)24(26)27/h5-9H,10-11H2,1-4H3,(H,21,25)(H,22,23)/b12-9+.
What are the key properties of tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate has a molecular weight of 406.87 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate is sourced from PubChem (CID 177290893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).