N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

C19H29F3N4O3 — CID 111382646

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H29F3N4O3/c1-6-23-17(25-11-16(27)26-18(2,3)4)24-10-13-7-8-14(15(9-13)28-5)29-12-19(20,21)22/h7-9H,6,10-12H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyULXNMNIZDIHULQ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.61
Rot. Bonds8

About N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111382646) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111382646
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H29F3N4O3/c1-6-23-17(25-11-16(27)26-18(2,3)4)24-10-13-7-8-14(15(9-13)28-5)29-12-19(20,21)22/h7-9H,6,10-12H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyULXNMNIZDIHULQ-UHFFFAOYSA-N
XLogP2.61
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383305
N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383155
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
methyl 5-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111383583
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111384603
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655203

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111382646) is N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is ULXNMNIZDIHULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O3/c1-6-23-17(25-11-16(27)26-18(2,3)4)24-10-13-7-8-14(15(9-13)28-5)29-12-19(20,21)22/h7-9H,6,10-12H2,1-5H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 418.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111382646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).