benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid

C21H22N4O4 — CID 66619926

IUPACbenzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid
SMILESC[C@H](CCN(Cc1ccccc1)C(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-15(11-12-24(21(26)27)14-16-7-3-2-4-8-16)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13,15H,11-12,14H2,1H3,(H,22,23)(H,26,27)/t15-/m1/s1
InChIKeyXRRUMJBHPWFALC-OAHLLOKOSA-N
MW394.43 g/mol
LogP4.51
Rot. Bonds8

About benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid

benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid (PubChem CID 66619926) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid
PubChem CID66619926
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namebenzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid
SMILESC[C@H](CCN(Cc1ccccc1)C(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C21H22N4O4/c1-15(11-12-24(21(26)27)14-16-7-3-2-4-8-16)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13,15H,11-12,14H2,1H3,(H,22,23)(H,26,27)/t15-/m1/s1
InChIKeyXRRUMJBHPWFALC-OAHLLOKOSA-N
XLogP4.51
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

Zgwatinib
CID 50997095
3-(4-Acetylpiperazin-1-yl)-5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinoline
CID 50997096
N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 3096073
N',N'-dimethyl-N-(7-nitro-4-quinolyl)propane-1,3-diamine
CID 372707
3-(4-methylpiperazin-4-ium-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 72200970
N,N-Dimethyl-N'-(6-nitro-quinolin-4-yl)-propane-1,3-diamine
CID 10107400
8-(3,5-Dimethylpiperazin-1-yl)-5-nitroquinoline
CID 2729734
N~2~-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N~1~-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3739894
3-(4-Methylpiperazin-1-yl)-N-(3-nitrobenzyl)quinolin-5-amine
CID 50996924
3-(4-Acetylpiperazin-1-yl)-N-(3-nitrobenzyl)quinolin-5-amine
CID 50996925
3-(4-Ethylpiperazin-1-yl)-5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinoline
CID 50997097
6-nitro-N-(2-phenylethyl)quinolin-4-amine
CID 146403434

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid?
The IUPAC name of benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid (CID 66619926) is benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid.
What is the SMILES notation for benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid?
The canonical SMILES for benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid is C[C@H](CCN(Cc1ccccc1)C(=O)O)Nc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid?
The InChIKey is XRRUMJBHPWFALC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(11-12-24(21(26)27)14-16-7-3-2-4-8-16)23-20-17-9-5-6-10-18(17)22-13-19(20)25(28)29/h2-10,13,15H,11-12,14H2,1H3,(H,22,23)(H,26,27)/t15-/m1/s1.
What are the key properties of benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid?
benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid has a molecular weight of 394.43 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid is sourced from PubChem (CID 66619926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).