2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride

C20H24ClN4O2- — CID 22038770

IUPAC2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N4O2.ClH/c1-13-10-15(12-17(11-13)24-8-2-3-9-24)18(20(25)26)23-16-6-4-14(5-7-16)19(21)22;/h4-7,10-12,18,23H,2-3,8-9H2,1H3,(H3,21,22)(H,25,26);1H/p-1
InChIKeyJVQSQRSERYNURP-UHFFFAOYSA-M
MW387.89 g/mol
LogP2.20
Rot. Bonds6

About 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride

2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride (PubChem CID 22038770) has the molecular formula C20H24ClN4O2- and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
PubChem CID22038770
Molecular FormulaC20H24ClN4O2-
Molecular Weight387.89 g/mol
Exact Mass387.16
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N4O2.ClH/c1-13-10-15(12-17(11-13)24-8-2-3-9-24)18(20(25)26)23-16-6-4-14(5-7-16)19(21)22;/h4-7,10-12,18,23H,2-3,8-9H2,1H3,(H3,21,22)(H,25,26);1H/p-1
InChIKeyJVQSQRSERYNURP-UHFFFAOYSA-M
XLogP2.20
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.20
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-(3,5-dichlorophenyl)acetate;hydrochloride
CID 22039748
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
CID 22040188
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
CID 22039688
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
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride (CID 22038770) is 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)[O-])c2cc(C)cc(N3CCCC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride?
The InChIKey is JVQSQRSERYNURP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N4O2.ClH/c1-13-10-15(12-17(11-13)24-8-2-3-9-24)18(20(25)26)23-16-6-4-14(5-7-16)19(21)22;/h4-7,10-12,18,23H,2-3,8-9H2,1H3,(H3,21,22)(H,25,26);1H/p-1.
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride?
2-(4-carbamimidoylanilino)-2-(3-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 2.20, 6 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-methyl-5-pyrrolidin-1-ylphenyl)acetate;hydrochloride is sourced from PubChem (CID 22038770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).