[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone

C26H38N6O — CID 134513626

IUPAC[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone
SMILESC=C/N=C(\C)N1CCN(Cc2ccc(C)c(C(=O)N3CCN(C(=C)N=C(C)C)CC3)c2)CC1
InChIInChI=1S/C26H38N6O/c1-7-27-22(5)30-12-10-29(11-13-30)19-24-9-8-21(4)25(18-24)26(33)32-16-14-31(15-17-32)23(6)28-20(2)3/h7-9,18H,1,6,10-17,19H2,2-5H3/b27-22+
InChIKeyCCXGYVLBPFYRHA-HPNDGRJYSA-N
MW450.63 g/mol
LogP3.38
Rot. Bonds6

About [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone

[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone (PubChem CID 134513626) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone
PubChem CID134513626
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone
SMILESC=C/N=C(\C)N1CCN(Cc2ccc(C)c(C(=O)N3CCN(C(=C)N=C(C)C)CC3)c2)CC1
InChIInChI=1S/C26H38N6O/c1-7-27-22(5)30-12-10-29(11-13-30)19-24-9-8-21(4)25(18-24)26(33)32-16-14-31(15-17-32)23(6)28-20(2)3/h7-9,18H,1,6,10-17,19H2,2-5H3/b27-22+
InChIKeyCCXGYVLBPFYRHA-HPNDGRJYSA-N
XLogP3.38
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.38
H-Bond Donors ≤ 50
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

1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
N-ethyl-1-[4-[[3-[1-[4-[(E)-hex-3-en-3-yl]piperazin-1-yl]ethenyl]-4-methylphenyl]methyl]piperazin-1-yl]ethanimine
CID 134513994
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
1-(6-methylcyclohexa-1,5-dien-1-yl)-4-[[4-methyl-3-[1-[4-(6-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethenyl]phenyl]methyl]piperazine
CID 134513637
[4-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 134513983
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]-(4-methylnaphthalen-1-yl)methanone
CID 71188810
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
[5-[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 134501439
[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 134513916

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone (CID 134513626) is [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone is C=C/N=C(\C)N1CCN(Cc2ccc(C)c(C(=O)N3CCN(C(=C)N=C(C)C)CC3)c2)CC1.
What is the InChIKey of [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone?
The InChIKey is CCXGYVLBPFYRHA-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-7-27-22(5)30-12-10-29(11-13-30)19-24-9-8-21(4)25(18-24)26(33)32-16-14-31(15-17-32)23(6)28-20(2)3/h7-9,18H,1,6,10-17,19H2,2-5H3/b27-22+.
What are the key properties of [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone?
[5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone has a molecular weight of 450.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(N-ethenyl-C-methylcarbonimidoyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-[1-(propan-2-ylideneamino)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 134513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).