2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H30F3N5O — CID 110038883

IUPAC2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C21H30F3N5O/c1-28(2)19(30)14-26-20(27-17-8-10-29(11-9-17)18-6-7-18)25-13-15-4-3-5-16(12-15)21(22,23)24/h3-5,12,17-18H,6-11,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyFMFKZNDYYJOSSO-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.46
Rot. Bonds6

About 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110038883) has the molecular formula C21H30F3N5O and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110038883
Molecular FormulaC21H30F3N5O
Molecular Weight425.50 g/mol
Exact Mass425.24
IUPAC Name2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C21H30F3N5O/c1-28(2)19(30)14-26-20(27-17-8-10-29(11-9-17)18-6-7-18)25-13-15-4-3-5-16(12-15)21(22,23)24/h3-5,12,17-18H,6-11,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyFMFKZNDYYJOSSO-UHFFFAOYSA-N
XLogP2.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426
N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110043312
2-[[N-cyclopentyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842511
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110039071

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110038883) is 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCN(C2CC2)CC1.
What is the InChIKey of 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is FMFKZNDYYJOSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O/c1-28(2)19(30)14-26-20(27-17-8-10-29(11-9-17)18-6-7-18)25-13-15-4-3-5-16(12-15)21(22,23)24/h3-5,12,17-18H,6-11,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 425.50 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).