ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate

C18H20N4O4 — CID 88954755

IUPACethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N=O)c1)c1ccccn1
InChIInChI=1S/C18H20N4O4/c1-3-26-17(23)9-11-22(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)21-25/h4-8,10,12,19H,3,9,11H2,1-2H3
InChIKeyMQVVXJYVECZWBR-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.12
Rot. Bonds8

About ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate (PubChem CID 88954755) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
PubChem CID88954755
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c(N=O)c1)c1ccccn1
InChIInChI=1S/C18H20N4O4/c1-3-26-17(23)9-11-22(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)21-25/h4-8,10,12,19H,3,9,11H2,1-2H3
InChIKeyMQVVXJYVECZWBR-UHFFFAOYSA-N
XLogP3.12
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 125300571
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
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[[1-hydroxy-1-[4-(methylamino)-3-(methylideneamino)phenyl]ethyl]-pyridin-2-ylamino]propanoate
CID 123864067
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate (CID 88954755) is ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc(NC)c(N=O)c1)c1ccccn1.
What is the InChIKey of ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate?
The InChIKey is MQVVXJYVECZWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-26-17(23)9-11-22(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)21-25/h4-8,10,12,19H,3,9,11H2,1-2H3.
What are the key properties of ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate has a molecular weight of 356.38 g/mol, XLogP of 3.12, 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-nitrosobenzoyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 88954755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).