1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine

C20H23ClN4 — CID 155017162

IUPAC1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1/C(=C/CC)CN=C(c2ccc(Cl)cc2)c2c1[nH]c(C)c2C
InChIInChI=1S/C20H23ClN4/c1-5-6-17-11-23-19(15-7-9-16(21)10-8-15)18-12(2)13(3)24-20(18)25(17)14(4)22/h6-10,22,24H,5,11H2,1-4H3/b17-6+,22-14+
InChIKeyLOSYRCCCCNSLQK-ATGGHHAUSA-N
MW354.89 g/mol
LogP5.23
Rot. Bonds2

About 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine

1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine (PubChem CID 155017162) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine.

Molecular Properties

Compound Name1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine
PubChem CID155017162
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine
SMILES[H]/N=C(\C)N1/C(=C/CC)CN=C(c2ccc(Cl)cc2)c2c1[nH]c(C)c2C
InChIInChI=1S/C20H23ClN4/c1-5-6-17-11-23-19(15-7-9-16(21)10-8-15)18-12(2)13(3)24-20(18)25(17)14(4)22/h6-10,22,24H,5,11H2,1-4H3/b17-6+,22-14+
InChIKeyLOSYRCCCCNSLQK-ATGGHHAUSA-N
XLogP5.23
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine?
The IUPAC name of 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine (CID 155017162) is 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine.
What is the SMILES notation for 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine?
The canonical SMILES for 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine is [H]/N=C(\C)N1/C(=C/CC)CN=C(c2ccc(Cl)cc2)c2c1[nH]c(C)c2C.
What is the InChIKey of 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine?
The InChIKey is LOSYRCCCCNSLQK-ATGGHHAUSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-5-6-17-11-23-19(15-7-9-16(21)10-8-15)18-12(2)13(3)24-20(18)25(17)14(4)22/h6-10,22,24H,5,11H2,1-4H3/b17-6+,22-14+.
What are the key properties of 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine?
1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine has a molecular weight of 354.89 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine is sourced from PubChem (CID 155017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).