3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide

C19H28F3N5O — CID 111914968

IUPAC3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C19H28F3N5O/c1-3-8-24-17(28)15-6-4-5-14(10-15)11-25-18(23-2)26-16-7-9-27(12-16)13-19(20,21)22/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyFCHYZFLOUPRTCE-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.13
Rot. Bonds7

About 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 111914968) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID111914968
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N\C)NC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C19H28F3N5O/c1-3-8-24-17(28)15-6-4-5-14(10-15)11-25-18(23-2)26-16-7-9-27(12-16)13-19(20,21)22/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyFCHYZFLOUPRTCE-UHFFFAOYSA-N
XLogP2.13
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.13
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'}

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Related Compounds

3-methoxy-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111915458
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
N-[3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111914517
tert-butyl 3-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465807
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111847338
N-[3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111914632
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913952
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913956

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide (CID 111914968) is 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N\C)NC2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is FCHYZFLOUPRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-3-8-24-17(28)15-6-4-5-14(10-15)11-25-18(23-2)26-16-7-9-27(12-16)13-19(20,21)22/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 399.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111914968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).