N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide

C21H22N8O4 — CID 101390685

IUPACN-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
SMILESCc1ccc2ccc(NCCCNC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)nc2n1
InChIInChI=1S/C21H22N8O4/c1-13-4-5-14-6-9-17(25-21(14)24-13)22-10-3-11-23-18(30)12-28(2)15-7-8-16(29(31)32)20-19(15)26-33-27-20/h4-9H,3,10-12H2,1-2H3,(H,23,30)(H,22,24,25)
InChIKeySORMALHHOISYSF-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.44
Rot. Bonds9

About N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide

N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide (PubChem CID 101390685) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide.

Molecular Properties

Compound NameN-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
PubChem CID101390685
Molecular FormulaC21H22N8O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC NameN-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
SMILESCc1ccc2ccc(NCCCNC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)nc2n1
InChIInChI=1S/C21H22N8O4/c1-13-4-5-14-6-9-17(25-21(14)24-13)22-10-3-11-23-18(30)12-28(2)15-7-8-16(29(31)32)20-19(15)26-33-27-20/h4-9H,3,10-12H2,1-2H3,(H,23,30)(H,22,24,25)
InChIKeySORMALHHOISYSF-UHFFFAOYSA-N
XLogP2.44
TPSA152.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
CID 131953081
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
CID 83113239
N-[2-(ethylamino)ethyl]-2-(N-methyl-2-nitroanilino)acetamide
CID 119507028
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
6-methyl-5-nitro-N-(3-propoxypropyl)pyridin-2-amine
CID 82944671

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The IUPAC name of N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide (CID 101390685) is N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide.
What is the SMILES notation for N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The canonical SMILES for N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide is Cc1ccc2ccc(NCCCNC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)nc2n1.
What is the InChIKey of N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The InChIKey is SORMALHHOISYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-13-4-5-14-6-9-17(25-21(14)24-13)22-10-3-11-23-18(30)12-28(2)15-7-8-16(29(31)32)20-19(15)26-33-27-20/h4-9H,3,10-12H2,1-2H3,(H,23,30)(H,22,24,25).
What are the key properties of N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide has a molecular weight of 450.46 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]propyl]-2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide is sourced from PubChem (CID 101390685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).