1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea

C30H41FN6O2 — CID 142078216

IUPAC1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea
SMILESC=C(C)C(=C\N=C(/C)Nc1ccc(N2CCN(C(C)=O)CC2)cc1)/C=C(/F)C(=C)NC(=O)NC1CCCCC1
InChIInChI=1S/C30H41FN6O2/c1-21(2)25(19-29(31)22(3)33-30(39)35-26-9-7-6-8-10-26)20-32-23(4)34-27-11-13-28(14-12-27)37-17-15-36(16-18-37)24(5)38/h11-14,19-20,26H,1,3,6-10,15-18H2,2,4-5H3,(H,32,34)(H2,33,35,39)/b25-20-,29-19+
InChIKeyUNNAQURFRNELDQ-POFIWWKSSA-N
MW536.70 g/mol
LogP5.64
Rot. Bonds8

About 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea

1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea (PubChem CID 142078216) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea
PubChem CID142078216
Molecular FormulaC30H41FN6O2
Molecular Weight536.70 g/mol
Exact Mass536.33
IUPAC Name1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea
SMILESC=C(C)C(=C\N=C(/C)Nc1ccc(N2CCN(C(C)=O)CC2)cc1)/C=C(/F)C(=C)NC(=O)NC1CCCCC1
InChIInChI=1S/C30H41FN6O2/c1-21(2)25(19-29(31)22(3)33-30(39)35-26-9-7-6-8-10-26)20-32-23(4)34-27-11-13-28(14-12-27)37-17-15-36(16-18-37)24(5)38/h11-14,19-20,26H,1,3,6-10,15-18H2,2,4-5H3,(H,32,34)(H2,33,35,39)/b25-20-,29-19+
InChIKeyUNNAQURFRNELDQ-POFIWWKSSA-N
XLogP5.64
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
1-cyclopropyl-3-[4-(4-formylpiperazin-1-yl)phenyl]urea
CID 112981733
1-cyclohexyl-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]urea
CID 112984243
N-(2-chloro-6-methylphenyl)-4-[4-(cyclohexylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 91221530
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
4-(4-acetylpiperazin-1-yl)-N-cyclohexylpyridine-2-carboxamide
CID 109204747
1-acetyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 110686168
(2S)-2-(cyclohexylamino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7928372
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 110621034
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110605644

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea (CID 142078216) is 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea is C=C(C)C(=C\N=C(/C)Nc1ccc(N2CCN(C(C)=O)CC2)cc1)/C=C(/F)C(=C)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea?
The InChIKey is UNNAQURFRNELDQ-POFIWWKSSA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-21(2)25(19-29(31)22(3)33-30(39)35-26-9-7-6-8-10-26)20-32-23(4)34-27-11-13-28(14-12-27)37-17-15-36(16-18-37)24(5)38/h11-14,19-20,26H,1,3,6-10,15-18H2,2,4-5H3,(H,32,34)(H2,33,35,39)/b25-20-,29-19+.
What are the key properties of 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea?
1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea has a molecular weight of 536.70 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-5-[[1-[4-(4-acetylpiperazin-1-yl)anilino]ethylideneamino]methylidene]-3-fluoro-6-methylhepta-1,3,6-trien-2-yl]-3-cyclohexylurea is sourced from PubChem (CID 142078216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).