2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide

C20H22ClN3O — CID 88989099

IUPAC2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NCCC#Cc1cc(Cl)ccc1COC)c1ccccc1N
InChIInChI=1S/C20H22ClN3O/c1-23-20(18-8-3-4-9-19(18)22)24-12-6-5-7-15-13-17(21)11-10-16(15)14-25-2/h3-4,8-11,13H,6,12,14,22H2,1-2H3,(H,23,24)
InChIKeyYWTRZCJDNYYUSH-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.48
Rot. Bonds5

About 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide

2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide (PubChem CID 88989099) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide
PubChem CID88989099
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NCCC#Cc1cc(Cl)ccc1COC)c1ccccc1N
InChIInChI=1S/C20H22ClN3O/c1-23-20(18-8-3-4-9-19(18)22)24-12-6-5-7-15-13-17(21)11-10-16(15)14-25-2/h3-4,8-11,13H,6,12,14,22H2,1-2H3,(H,23,24)
InChIKeyYWTRZCJDNYYUSH-UHFFFAOYSA-N
XLogP3.48
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2-aminophenyl)methyl]-N'-methylbenzenecarboximidamide
CID 142127836
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
2-amino-N'-methyl-N-[(2-sulfamoylphenyl)methyl]benzenecarboximidamide
CID 142127726
N-[(4-chloro-2-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 114841617
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
[2-amino-5-(trifluoromethyl)phenyl]-[5-chloro-2-(methoxymethyl)phenyl]methanone
CID 101243523
5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
CID 56651169
1-(4-chloro-2-methylphenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 104853900
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
1-[(4-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111131943

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide (CID 88989099) is 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide is C/N=C(\NCCC#Cc1cc(Cl)ccc1COC)c1ccccc1N.
What is the InChIKey of 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide?
The InChIKey is YWTRZCJDNYYUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23-20(18-8-3-4-9-19(18)22)24-12-6-5-7-15-13-17(21)11-10-16(15)14-25-2/h3-4,8-11,13H,6,12,14,22H2,1-2H3,(H,23,24).
What are the key properties of 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide?
2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide has a molecular weight of 355.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 88989099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).