N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine

C18H17N5O2 — CID 70382784

IUPACN,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine
SMILESCN(C)CCc1nc2cc([N+](=O)[O-])ccc2c2nc3ccccc3n12
InChIInChI=1S/C18H17N5O2/c1-21(2)10-9-17-19-15-11-12(23(24)25)7-8-13(15)18-20-14-5-3-4-6-16(14)22(17)18/h3-8,11H,9-10H2,1-2H3
InChIKeyZZWHXSZZKXDMIS-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.05
Rot. Bonds4

About N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine

N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine (PubChem CID 70382784) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine
PubChem CID70382784
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine
SMILESCN(C)CCc1nc2cc([N+](=O)[O-])ccc2c2nc3ccccc3n12
InChIInChI=1S/C18H17N5O2/c1-21(2)10-9-17-19-15-11-12(23(24)25)7-8-13(15)18-20-14-5-3-4-6-16(14)22(17)18/h3-8,11H,9-10H2,1-2H3
InChIKeyZZWHXSZZKXDMIS-UHFFFAOYSA-N
XLogP3.05
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
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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Related Compounds

1-(benzimidazolo[1,2-c]quinazolin-6-yl)-N,N-dimethylmethanamine
CID 15622179
1-(2,4-dinitrophenyl)sulfanyl-2-ethylbenzimidazole
CID 71328428
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
3-nitroacridin-9-amine
CID 26592
6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 759426
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090
N',N'-dimethyl-N-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]ethane-1,2-diamine
CID 42864608
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 118198067
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
CID 133277357

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine (CID 70382784) is N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine is CN(C)CCc1nc2cc([N+](=O)[O-])ccc2c2nc3ccccc3n12.
What is the InChIKey of N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine?
The InChIKey is ZZWHXSZZKXDMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-21(2)10-9-17-19-15-11-12(23(24)25)7-8-13(15)18-20-14-5-3-4-6-16(14)22(17)18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine?
N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine has a molecular weight of 335.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-nitrobenzimidazolo[1,2-c]quinazolin-6-yl)ethanamine is sourced from PubChem (CID 70382784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).