benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate

C21H22N4O4 — CID 86633744

IUPACbenzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate
SMILESC[C@H](CCNC(=O)OCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-15(11-12-22-21(26)29-14-16-7-3-2-4-8-16)24-20-17-9-5-6-10-18(17)23-13-19(20)25(27)28/h2-10,13,15H,11-12,14H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyNZGKQCCJVZUDBA-OAHLLOKOSA-N
MW394.43 g/mol
LogP4.26
Rot. Bonds8

About benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate

benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate (PubChem CID 86633744) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate
PubChem CID86633744
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namebenzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate
SMILESC[C@H](CCNC(=O)OCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-15(11-12-22-21(26)29-14-16-7-3-2-4-8-16)24-20-17-9-5-6-10-18(17)23-13-19(20)25(27)28/h2-10,13,15H,11-12,14H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyNZGKQCCJVZUDBA-OAHLLOKOSA-N
XLogP4.26
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate?
The IUPAC name of benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate (CID 86633744) is benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate is C[C@H](CCNC(=O)OCc1ccccc1)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate?
The InChIKey is NZGKQCCJVZUDBA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(11-12-22-21(26)29-14-16-7-3-2-4-8-16)24-20-17-9-5-6-10-18(17)23-13-19(20)25(27)28/h2-10,13,15H,11-12,14H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate?
benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamate is sourced from PubChem (CID 86633744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).