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

C29H33ClN6O2 — CID 144545974

IUPAC[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCc3ccccc3CN)ccc21
InChIInChI=1S/C25H24ClN5O.C4H9NO/c1-16(28)31-23-11-10-21(32-15-19-5-3-2-4-18(19)13-27)12-22(23)25(30-14-24(31)29)17-6-8-20(26)9-7-17;1-3-5-4(2)6/h2-12,28-29H,13-15,27H2,1H3;3H2,1-2H3,(H,5,6)/b28-16+,29-24+;
InChIKeyDPUUKJKYKJCARM-UPDZXXSXSA-N
MW533.08 g/mol
LogP5.15
Rot. Bonds6

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

[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide (PubChem CID 144545974) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide.

Molecular Properties

Compound Name[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
PubChem CID144545974
Molecular FormulaC29H33ClN6O2
Molecular Weight533.08 g/mol
Exact Mass532.24
IUPAC Name[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide
SMILESCCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCc3ccccc3CN)ccc21
InChIInChI=1S/C25H24ClN5O.C4H9NO/c1-16(28)31-23-11-10-21(32-15-19-5-3-2-4-18(19)13-27)12-22(23)25(30-14-24(31)29)17-6-8-20(26)9-7-17;1-3-5-4(2)6/h2-12,28-29H,13-15,27H2,1H3;3H2,1-2H3,(H,5,6)/b28-16+,29-24+;
InChIKeyDPUUKJKYKJCARM-UPDZXXSXSA-N
XLogP5.15
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.08
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
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-[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
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
3-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propan-1-amine;N-ethylacetamide
CID 144853318
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
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
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
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
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide?
The IUPAC name of [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide (CID 144545974) is [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide.
What is the SMILES notation for [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide?
The canonical SMILES for [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide is CCNC(C)=O.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2cc(OCc3ccccc3CN)ccc21.
What is the InChIKey of [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide?
The InChIKey is DPUUKJKYKJCARM-UPDZXXSXSA-N. The full InChI is InChI=1S/C25H24ClN5O.C4H9NO/c1-16(28)31-23-11-10-21(32-15-19-5-3-2-4-18(19)13-27)12-22(23)25(30-14-24(31)29)17-6-8-20(26)9-7-17;1-3-5-4(2)6/h2-12,28-29H,13-15,27H2,1H3;3H2,1-2H3,(H,5,6)/b28-16+,29-24+;.
What are the key properties of [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide?
[2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide has a molecular weight of 533.08 g/mol, XLogP of 5.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxymethyl]phenyl]methanamine;N-ethylacetamide is sourced from PubChem (CID 144545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).