ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide

C18H21BrN4O5 — CID 56598198

IUPACethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
SMILESBr.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H20N4O5.BrH/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;/h4-8,10,12,19H,3,9,11H2,1-2H3;1H
InChIKeyCHFDQQJRNPOWAR-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.21
Rot. Bonds8

About ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide (PubChem CID 56598198) has the molecular formula C18H21BrN4O5 and a molecular weight of 453.29 g/mol. Its IUPAC name is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
PubChem CID56598198
Molecular FormulaC18H21BrN4O5
Molecular Weight453.29 g/mol
Exact Mass452.07
IUPAC Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
SMILESBr.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H20N4O5.BrH/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;/h4-8,10,12,19H,3,9,11H2,1-2H3;1H
InChIKeyCHFDQQJRNPOWAR-UHFFFAOYSA-N
XLogP3.21
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
methyl 3-[(4-chloro-3-nitrobenzoyl)-pyridin-2-ylamino]propanoate
CID 3784097
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
CID 71258111
ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 141002217
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
CID 163203141
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide?
The IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide (CID 56598198) is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide.
What is the SMILES notation for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide?
The canonical SMILES for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide is Br.CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide?
The InChIKey is CHFDQQJRNPOWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5.BrH/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26;/h4-8,10,12,19H,3,9,11H2,1-2H3;1H.
What are the key properties of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide?
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide has a molecular weight of 453.29 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide is sourced from PubChem (CID 56598198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).