2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride

C24H26ClN4O2- — CID 22040188

IUPAC2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(-c3cccc(N(C)C)c3)c2)cc1
InChIInChI=1S/C24H26N4O2.ClH/c1-15-11-18(17-5-4-6-21(14-17)28(2)3)13-19(12-15)22(24(29)30)27-20-9-7-16(8-10-20)23(25)26;/h4-14,22,27H,1-3H3,(H3,25,26)(H,29,30);1H/p-1
InChIKeyWROSBPGRXVJFPF-UHFFFAOYSA-M
MW437.95 g/mol
LogP3.34
Rot. Bonds7

About 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride (PubChem CID 22040188) has the molecular formula C24H26ClN4O2- and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
PubChem CID22040188
Molecular FormulaC24H26ClN4O2-
Molecular Weight437.95 g/mol
Exact Mass437.17
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(-c3cccc(N(C)C)c3)c2)cc1
InChIInChI=1S/C24H26N4O2.ClH/c1-15-11-18(17-5-4-6-21(14-17)28(2)3)13-19(12-15)22(24(29)30)27-20-9-7-16(8-10-20)23(25)26;/h4-14,22,27H,1-3H3,(H3,25,26)(H,29,30);1H/p-1
InChIKeyWROSBPGRXVJFPF-UHFFFAOYSA-M
XLogP3.34
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
CID 22038770
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-[3-(1H-benzimidazol-2-yl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)acetate;hydrochloride
CID 22039309
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
CID 22039688
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]acetate;hydrochloride
CID 22039885

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride (CID 22040188) is 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(-c3cccc(N(C)C)c3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride?
The InChIKey is WROSBPGRXVJFPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26N4O2.ClH/c1-15-11-18(17-5-4-6-21(14-17)28(2)3)13-19(12-15)22(24(29)30)27-20-9-7-16(8-10-20)23(25)26;/h4-14,22,27H,1-3H3,(H3,25,26)(H,29,30);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride has a molecular weight of 437.95 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride is sourced from PubChem (CID 22040188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).