2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol

C25H35N5O — CID 156887994

IUPAC2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
SMILESCC/C=C(\C=N\C)c1ccc(C2=NN=C(N3CCNC(CC)C3)CC(CC)=C2)c(O)c1
InChIInChI=1S/C25H35N5O/c1-5-8-20(16-26-4)19-9-10-22(24(31)15-19)23-13-18(6-2)14-25(29-28-23)30-12-11-27-21(7-3)17-30/h8-10,13,15-16,21,27,31H,5-7,11-12,14,17H2,1-4H3/b20-8+,26-16+
InChIKeyDSUUNEAMPNRQJO-LIUGNJRASA-N
MW421.59 g/mol
LogP4.41
Rot. Bonds6

About 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol

2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol (PubChem CID 156887994) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol.

Molecular Properties

Compound Name2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
PubChem CID156887994
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
SMILESCC/C=C(\C=N\C)c1ccc(C2=NN=C(N3CCNC(CC)C3)CC(CC)=C2)c(O)c1
InChIInChI=1S/C25H35N5O/c1-5-8-20(16-26-4)19-9-10-22(24(31)15-19)23-13-18(6-2)14-25(29-28-23)30-12-11-27-21(7-3)17-30/h8-10,13,15-16,21,27,31H,5-7,11-12,14,17H2,1-4H3/b20-8+,26-16+
InChIKeyDSUUNEAMPNRQJO-LIUGNJRASA-N
XLogP4.41
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
CID 156887737
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
5-(2,8-dimethylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-ethyl-4H-diazepin-7-yl]phenol
CID 156887604
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine
CID 115565133
3-ethyl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926350
1-(2,5-difluorophenyl)-3-ethylpiperazine
CID 64925171
1-(3-bromo-5-methylphenyl)-3-ethylpiperazine
CID 107580054
1-(1,3-dimethylpyrazol-4-yl)-3-ethylpiperazine
CID 102807589

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol?
The IUPAC name of 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol (CID 156887994) is 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol.
What is the SMILES notation for 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol?
The canonical SMILES for 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol is CC/C=C(\C=N\C)c1ccc(C2=NN=C(N3CCNC(CC)C3)CC(CC)=C2)c(O)c1.
What is the InChIKey of 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol?
The InChIKey is DSUUNEAMPNRQJO-LIUGNJRASA-N. The full InChI is InChI=1S/C25H35N5O/c1-5-8-20(16-26-4)19-9-10-22(24(31)15-19)23-13-18(6-2)14-25(29-28-23)30-12-11-27-21(7-3)17-30/h8-10,13,15-16,21,27,31H,5-7,11-12,14,17H2,1-4H3/b20-8+,26-16+.
What are the key properties of 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol?
2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol has a molecular weight of 421.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol is sourced from PubChem (CID 156887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).