N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide

C17H28N4O3 — CID 111383305

IUPACN-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O3/c1-6-18-16(20-11-15(23)21-17(2,3)4)19-10-12-7-8-14(24-5)13(22)9-12/h7-9,22H,6,10-11H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyOPWLDIPXXQRYOW-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.37
Rot. Bonds6

About N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111383305) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111383305
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O3/c1-6-18-16(20-11-15(23)21-17(2,3)4)19-10-12-7-8-14(24-5)13(22)9-12/h7-9,22H,6,10-11H2,1-5H3,(H,21,23)(H2,18,19,20)
InChIKeyOPWLDIPXXQRYOW-UHFFFAOYSA-N
XLogP1.37
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.37
H-Bond Donors ≤ 54
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

methyl 5-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111383583
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111384603
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111383305) is N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is OPWLDIPXXQRYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-6-18-16(20-11-15(23)21-17(2,3)4)19-10-12-7-8-14(24-5)13(22)9-12/h7-9,22H,6,10-11H2,1-5H3,(H,21,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 336.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 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-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).