N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide

C16H31F3IN5O — CID 111914507

IUPACN-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-4-12(3)22-14(25)6-8-21-15(20-5-2)23-13-7-9-24(10-13)11-16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,22,25)(H2,20,21,23);1H
InChIKeyAGTVPUZIKGHSQV-UHFFFAOYSA-N
MW493.36 g/mol
LogP2.10
Rot. Bonds8

About N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111914507) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
PubChem CID111914507
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC NameN-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-4-12(3)22-14(25)6-8-21-15(20-5-2)23-13-7-9-24(10-13)11-16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,22,25)(H2,20,21,23);1H
InChIKeyAGTVPUZIKGHSQV-UHFFFAOYSA-N
XLogP2.10
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886
N-butan-2-yl-3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 110959166
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111914101
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545244
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 111914806
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111922955
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111849184

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide (CID 111914507) is N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is AGTVPUZIKGHSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-4-12(3)22-14(25)6-8-21-15(20-5-2)23-13-7-9-24(10-13)11-16(17,18)19;/h12-13H,4-11H2,1-3H3,(H,22,25)(H2,20,21,23);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111914507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).