3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide

C29H40N4O — CID 164525763

IUPAC3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
SMILESCC/C=C/C(/C(C)=C/C=N\C(N)=C\CC)=C1/CCC/C1=C(/C)NCc1cccc(C(=O)NC)c1
InChIInChI=1S/C29H40N4O/c1-6-8-14-25(21(3)17-18-32-28(30)11-7-2)27-16-10-15-26(27)22(4)33-20-23-12-9-13-24(19-23)29(34)31-5/h8-9,11-14,17-19,33H,6-7,10,15-16,20,30H2,1-5H3,(H,31,34)/b14-8+,21-17+,26-22+,27-25+,28-11+,32-18-
InChIKeyBYFKLXUQMHTGAE-DDYIDTJHSA-N
MW460.67 g/mol
LogP6.08
Rot. Bonds10

About 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide

3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide (PubChem CID 164525763) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
PubChem CID164525763
Molecular FormulaC29H40N4O
Molecular Weight460.67 g/mol
Exact Mass460.32
IUPAC Name3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
SMILESCC/C=C/C(/C(C)=C/C=N\C(N)=C\CC)=C1/CCC/C1=C(/C)NCc1cccc(C(=O)NC)c1
InChIInChI=1S/C29H40N4O/c1-6-8-14-25(21(3)17-18-32-28(30)11-7-2)27-16-10-15-26(27)22(4)33-20-23-12-9-13-24(19-23)29(34)31-5/h8-9,11-14,17-19,33H,6-7,10,15-16,20,30H2,1-5H3,(H,31,34)/b14-8+,21-17+,26-22+,27-25+,28-11+,32-18-
InChIKeyBYFKLXUQMHTGAE-DDYIDTJHSA-N
XLogP6.08
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174013281
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
1-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-N-propan-2-ylcyclohexane-1,2-dicarboxamide
CID 165121814
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
3-ethyl-N-methylbenzamide
CID 59115297
tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164525759
3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane
CID 168933071
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
3-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-methylbenzamide
CID 119719976

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide (CID 164525763) is 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide is CC/C=C/C(/C(C)=C/C=N\C(N)=C\CC)=C1/CCC/C1=C(/C)NCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide?
The InChIKey is BYFKLXUQMHTGAE-DDYIDTJHSA-N. The full InChI is InChI=1S/C29H40N4O/c1-6-8-14-25(21(3)17-18-32-28(30)11-7-2)27-16-10-15-26(27)22(4)33-20-23-12-9-13-24(19-23)29(34)31-5/h8-9,11-14,17-19,33H,6-7,10,15-16,20,30H2,1-5H3,(H,31,34)/b14-8+,21-17+,26-22+,27-25+,28-11+,32-18-.
What are the key properties of 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide?
3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide has a molecular weight of 460.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 164525763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).