3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide

C21H23N5O3 — CID 133309800

IUPAC3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O3/c1-14(2)24-21(27)16-7-9-18(19(13-16)26(28)29)22-11-12-23-20-10-8-15-5-3-4-6-17(15)25-20/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyJIWHFJYRDBXUNW-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.81
Rot. Bonds8

About 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide

3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide (PubChem CID 133309800) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
PubChem CID133309800
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
SMILESCC(C)NC(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O3/c1-14(2)24-21(27)16-7-9-18(19(13-16)26(28)29)22-11-12-23-20-10-8-15-5-3-4-6-17(15)25-20/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyJIWHFJYRDBXUNW-UHFFFAOYSA-N
XLogP3.81
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
4-(imidazo[1,2-a]pyridin-2-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 17407046
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
5-nitro-2-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309757
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
CID 36785850
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
CID 62169726
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide?
The IUPAC name of 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide (CID 133309800) is 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide.
What is the SMILES notation for 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide?
The canonical SMILES for 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide is CC(C)NC(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide?
The InChIKey is JIWHFJYRDBXUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(2)24-21(27)16-7-9-18(19(13-16)26(28)29)22-11-12-23-20-10-8-15-5-3-4-6-17(15)25-20/h3-10,13-14,22H,11-12H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide?
3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide has a molecular weight of 393.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide is sourced from PubChem (CID 133309800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).