2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine

C25H35N5 — CID 89362760

IUPAC2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine
SMILES[H]/N=C(\C=C\c1ccc(C)c(C)c1)c1cc(NCCC)c(N2CCN(C)CC2)cc1N
InChIInChI=1S/C25H35N5/c1-5-10-28-24-16-21(22(26)9-8-20-7-6-18(2)19(3)15-20)23(27)17-25(24)30-13-11-29(4)12-14-30/h6-9,15-17,26,28H,5,10-14,27H2,1-4H3/b9-8+,26-22+
InChIKeyPHYZLGWGORCODJ-WYTWLMCTSA-N
MW405.59 g/mol
LogP4.54
Rot. Bonds7

About 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine

2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine (PubChem CID 89362760) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine
PubChem CID89362760
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine
SMILES[H]/N=C(\C=C\c1ccc(C)c(C)c1)c1cc(NCCC)c(N2CCN(C)CC2)cc1N
InChIInChI=1S/C25H35N5/c1-5-10-28-24-16-21(22(26)9-8-20-7-6-18(2)19(3)15-20)23(27)17-25(24)30-13-11-29(4)12-14-30/h6-9,15-17,26,28H,5,10-14,27H2,1-4H3/b9-8+,26-22+
InChIKeyPHYZLGWGORCODJ-WYTWLMCTSA-N
XLogP4.54
TPSA68.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine (CID 89362760) is 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine is [H]/N=C(\C=C\c1ccc(C)c(C)c1)c1cc(NCCC)c(N2CCN(C)CC2)cc1N.
What is the InChIKey of 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine?
The InChIKey is PHYZLGWGORCODJ-WYTWLMCTSA-N. The full InChI is InChI=1S/C25H35N5/c1-5-10-28-24-16-21(22(26)9-8-20-7-6-18(2)19(3)15-20)23(27)17-25(24)30-13-11-29(4)12-14-30/h6-9,15-17,26,28H,5,10-14,27H2,1-4H3/b9-8+,26-22+.
What are the key properties of 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine?
2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine has a molecular weight of 405.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 89362760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).