2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride

C22H29ClN3O3- — CID 22039102

IUPAC2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C(C)C)c(OC(C)C)cc2C)cc1
InChIInChI=1S/C22H29N3O3.ClH/c1-12(2)17-11-18(14(5)10-19(17)28-13(3)4)20(22(26)27)25-16-8-6-15(7-9-16)21(23)24;/h6-13,20,25H,1-5H3,(H3,23,24)(H,26,27);1H/p-1
InChIKeyKIDRDMCSAYXLFT-UHFFFAOYSA-M
MW418.95 g/mol
LogP3.51
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride (PubChem CID 22039102) has the molecular formula C22H29ClN3O3- and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
PubChem CID22039102
Molecular FormulaC22H29ClN3O3-
Molecular Weight418.95 g/mol
Exact Mass418.19
IUPAC Name2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C(C)C)c(OC(C)C)cc2C)cc1
InChIInChI=1S/C22H29N3O3.ClH/c1-12(2)17-11-18(14(5)10-19(17)28-13(3)4)20(22(26)27)25-16-8-6-15(7-9-16)21(23)24;/h6-13,20,25H,1-5H3,(H3,23,24)(H,26,27);1H/p-1
InChIKeyKIDRDMCSAYXLFT-UHFFFAOYSA-M
XLogP3.51
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.51
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-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
CID 142650023
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
CID 174413339
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
2-(4-carbamimidoylanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetate;hydrochloride
CID 22039338
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-ylethoxy)phenyl]acetate;hydrochloride
CID 22039030
3-methyl-4-propan-2-yloxybenzenecarboximidamide
CID 60929364

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride (CID 22039102) is 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C(C)C)c(OC(C)C)cc2C)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride?
The InChIKey is KIDRDMCSAYXLFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-12(2)17-11-18(14(5)10-19(17)28-13(3)4)20(22(26)27)25-16-8-6-15(7-9-16)21(23)24;/h6-13,20,25H,1-5H3,(H3,23,24)(H,26,27);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 22039102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).