2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane

C24H30ClN5O2 — CID 145272207

IUPAC2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
SMILESCC.[H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C22H24ClN5O2.C2H6/c1-4-26-20(29)12-18-22(25)28(13(2)24)19-10-9-16(30-3)11-17(19)21(27-18)14-5-7-15(23)8-6-14;1-2/h5-11,18,24-25H,4,12H2,1-3H3,(H,26,29);1-2H3/b24-13+,25-22+;
InChIKeyFGJODDWXUCAHLZ-CYWVBVGISA-N
MW455.99 g/mol
LogP4.90
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane

2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane (PubChem CID 145272207) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
PubChem CID145272207
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
SMILESCC.[H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C22H24ClN5O2.C2H6/c1-4-26-20(29)12-18-22(25)28(13(2)24)19-10-9-16(30-3)11-17(19)21(27-18)14-5-7-15(23)8-6-14;1-2/h5-11,18,24-25H,4,12H2,1-3H3,(H,26,29);1-2H3/b24-13+,25-22+;
InChIKeyFGJODDWXUCAHLZ-CYWVBVGISA-N
XLogP4.90
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666
[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
CID 90365162
tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
CID 144853217
N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
CID 144546326
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
CID 144853175
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide
CID 89426776
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[3-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365111
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
CID 123647429
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365107
2-[(3S)-5-(4-chlorophenyl)-2-imino-1-(1-phosphanylideneethyl)-7-[2,3,3-trimethyl-4-(methylamino)butan-2-yl]oxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;(3S,4E)-3-[[(4-chlorophenyl)-(5-methoxy-2-methylphenyl)methylidene]amino]-4-(propan-2-ylidenehydrazinylidene)pentanal
CID 144853800
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,4-dihydropyrazolo[3,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 123680427

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane (CID 145272207) is 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane is CC.[H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?
The InChIKey is FGJODDWXUCAHLZ-CYWVBVGISA-N. The full InChI is InChI=1S/C22H24ClN5O2.C2H6/c1-4-26-20(29)12-18-22(25)28(13(2)24)19-10-9-16(30-3)11-17(19)21(27-18)14-5-7-15(23)8-6-14;1-2/h5-11,18,24-25H,4,12H2,1-3H3,(H,26,29);1-2H3/b24-13+,25-22+;.
What are the key properties of 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane has a molecular weight of 455.99 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane is sourced from PubChem (CID 145272207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).