N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate

C25H31N5O5 — CID 144853761

IUPACN-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(OC)cc2)c2cc(OCC(=O)OC)ccc21
InChIInChI=1S/C21H22N4O4.C4H9NO/c1-13(22)25-18-9-8-16(29-12-20(26)28-3)10-17(18)21(24-11-19(25)23)14-4-6-15(27-2)7-5-14;1-3-5-4(2)6/h4-10,22-23H,11-12H2,1-3H3;3H2,1-2H3,(H,5,6)/b22-13+,23-19+;
InChIKeyHBQSMXCXKKLQKU-HNWAOUEHSA-N
MW481.55 g/mol
LogP3.02
Rot. Bonds6

About N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate

N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate (PubChem CID 144853761) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate.

Molecular Properties

Compound NameN-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
PubChem CID144853761
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(OC)cc2)c2cc(OCC(=O)OC)ccc21
InChIInChI=1S/C21H22N4O4.C4H9NO/c1-13(22)25-18-9-8-16(29-12-20(26)28-3)10-17(18)21(24-11-19(25)23)14-4-6-15(27-2)7-5-14;1-3-5-4(2)6/h4-10,22-23H,11-12H2,1-3H3;3H2,1-2H3,(H,5,6)/b22-13+,23-19+;
InChIKeyHBQSMXCXKKLQKU-HNWAOUEHSA-N
XLogP3.02
TPSA137.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
CID 144545974
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
N-[2-[2-[2-[2-[2-[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybenzamide
CID 144853127
N-(2-acetamidoethyl)-3-(2-cyclopentyl-2-hydroxypropoxy)benzamide;4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)phenol;formic acid
CID 144547113
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228
N-ethylacetamide;[4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenoxy]methyl-trimethyl-λ4-sulfane
CID 144853230
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
2-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-1-[4-(trimethyl-λ4-sulfanyl)phenyl]ethanone;N-ethylacetamide
CID 144853109

Frequently Asked Questions

What is the IUPAC name of N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate?
The IUPAC name of N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate (CID 144853761) is N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate.
What is the SMILES notation for N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate?
The canonical SMILES for N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate is CCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(OC)cc2)c2cc(OCC(=O)OC)ccc21.
What is the InChIKey of N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate?
The InChIKey is HBQSMXCXKKLQKU-HNWAOUEHSA-N. The full InChI is InChI=1S/C21H22N4O4.C4H9NO/c1-13(22)25-18-9-8-16(29-12-20(26)28-3)10-17(18)21(24-11-19(25)23)14-4-6-15(27-2)7-5-14;1-3-5-4(2)6/h4-10,22-23H,11-12H2,1-3H3;3H2,1-2H3,(H,5,6)/b22-13+,23-19+;.
What are the key properties of N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate?
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate has a molecular weight of 481.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate is sourced from PubChem (CID 144853761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).