N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

C19H30F2N4O3 — CID 111384603

IUPACN-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H30F2N4O3/c1-6-22-18(24-12-16(26)25-19(3,4)5)23-11-13-8-9-14(28-17(20)21)15(10-13)27-7-2/h8-10,17H,6-7,11-12H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyJUBJAHJCGWTGDU-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.66
Rot. Bonds9

About N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (PubChem CID 111384603) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
PubChem CID111384603
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC NameN-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H30F2N4O3/c1-6-22-18(24-12-16(26)25-19(3,4)5)23-11-13-8-9-14(28-17(20)21)15(10-13)27-7-2/h8-10,17H,6-7,11-12H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyJUBJAHJCGWTGDU-UHFFFAOYSA-N
XLogP2.66
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.66
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

1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110964435
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262
N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383305
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
methyl 5-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111383583
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137150
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193178
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide (CID 111384603) is N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
The InChIKey is JUBJAHJCGWTGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-6-22-18(24-12-16(26)25-19(3,4)5)23-11-13-8-9-14(28-17(20)21)15(10-13)27-7-2/h8-10,17H,6-7,11-12H2,1-5H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide has a molecular weight of 400.47 g/mol, XLogP of 2.66, 9 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'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).