2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine

C19H36F3N5 — CID 174259071

IUPAC2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
SMILESC=CC(CN(CC(CCC(C)C(=C)N)NC)CC(F)(F)F)NC(=C)CNC
InChIInChI=1S/C19H36F3N5/c1-7-17(26-15(3)10-24-5)11-27(13-19(20,21)22)12-18(25-6)9-8-14(2)16(4)23/h7,14,17-18,24-26H,1,3-4,8-13,23H2,2,5-6H3
InChIKeyADXHSCYBELKKAA-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.20
Rot. Bonds15

About 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine

2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine (PubChem CID 174259071) has the molecular formula C19H36F3N5 and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine.

Molecular Properties

Compound Name2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
PubChem CID174259071
Molecular FormulaC19H36F3N5
Molecular Weight391.53 g/mol
Exact Mass391.29
IUPAC Name2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
SMILESC=CC(CN(CC(CCC(C)C(=C)N)NC)CC(F)(F)F)NC(=C)CNC
InChIInChI=1S/C19H36F3N5/c1-7-17(26-15(3)10-24-5)11-27(13-19(20,21)22)12-18(25-6)9-8-14(2)16(4)23/h7,14,17-18,24-26H,1,3-4,8-13,23H2,2,5-6H3
InChIKeyADXHSCYBELKKAA-UHFFFAOYSA-N
XLogP2.20
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine 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

2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
CID 155442418
3-(3,3-difluoropiperidin-1-yl)-N-propan-2-ylprop-1-en-2-amine;2-methylhexane
CID 170569254
3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569295
3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane
CID 170569354
3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine
CID 170569355
5-N,5-N-dimethyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126537911
3-N-but-1-en-2-yl-2-N-(2,5-dimethyl-4-methylidenehexan-3-yl)-2-N-methylpent-1-ene-2,3-diamine
CID 126704532
ethane;5-methyl-2-N-(5-methylhex-1-en-3-yl)-3-N-[3-(5-piperidin-1-ylpent-1-en-2-ylamino)pent-1-en-2-yl]hex-1-ene-2,3-diamine
CID 141833348
ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane
CID 144540693
4-methyl-3-N-[3-[6-methylhepta-1,6-dien-2-yl(propyl)amino]prop-1-en-2-yl]pent-1-ene-2,3-diamine
CID 155028192
1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine
CID 167238964
5-N-methyl-5-N-[2-[2-[2-[2-methylbuta-2,3-dienyl(2-methylbut-3-enyl)amino]prop-2-enyl-(2-methylpropyl)amino]prop-2-enylamino]ethyl]hepta-5,6-diene-1,4,5-triamine
CID 170100451

Frequently Asked Questions

What is the IUPAC name of 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine?
The IUPAC name of 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine (CID 174259071) is 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine.
What is the SMILES notation for 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine?
The canonical SMILES for 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine is C=CC(CN(CC(CCC(C)C(=C)N)NC)CC(F)(F)F)NC(=C)CNC.
What is the InChIKey of 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine?
The InChIKey is ADXHSCYBELKKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5/c1-7-17(26-15(3)10-24-5)11-27(13-19(20,21)22)12-18(25-6)9-8-14(2)16(4)23/h7,14,17-18,24-26H,1,3-4,8-13,23H2,2,5-6H3.
What are the key properties of 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine?
2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine has a molecular weight of 391.53 g/mol, XLogP of 2.20, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine is sourced from PubChem (CID 174259071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).