N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H28N4O2S — CID 111967817

IUPACN-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)24-18(25)13-23-19(21-4)22-12-16-10-11-17(27-16)14-6-8-15(26-5)9-7-14/h6-11H,12-13H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyNYGZCZUWSBPQGA-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.00
Rot. Bonds6

About N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111967817) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111967817
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C20H28N4O2S/c1-20(2,3)24-18(25)13-23-19(21-4)22-12-16-10-11-17(27-16)14-6-8-15(26-5)9-7-14/h6-11H,12-13H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyNYGZCZUWSBPQGA-UHFFFAOYSA-N
XLogP3.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.00
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'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902
1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111967188
1-(2-methoxyethyl)-3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine
CID 111966555
N-tert-butyl-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
2-(cyclopropylmethylamino)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]acetamide
CID 119815758
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
N-tert-butyl-2-[[N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111839563
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384912
N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384743

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111967817) is N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(-c2ccc(OC)cc2)s1.
What is the InChIKey of N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is NYGZCZUWSBPQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-20(2,3)24-18(25)13-23-19(21-4)22-12-16-10-11-17(27-16)14-6-8-15(26-5)9-7-14/h6-11H,12-13H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.00, 6 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-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111967817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).