2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride

C21H24ClN3O4 — CID 68652501

IUPAC2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C21H23N3O4.ClH/c1-3-11-27-17-10-7-15(13-18(17)28-12-4-2)19(21(25)26)24-16-8-5-14(6-9-16)20(22)23;/h3-10,13,19,24H,1-2,11-12H2,(H3,22,23)(H,25,26);1H
InChIKeyDKTYEHNYTLPVDX-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.76
Rot. Bonds11

About 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride

2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride (PubChem CID 68652501) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
PubChem CID68652501
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C21H23N3O4.ClH/c1-3-11-27-17-10-7-15(13-18(17)28-12-4-2)19(21(25)26)24-16-8-5-14(6-9-16)20(22)23;/h3-10,13,19,24H,1-2,11-12H2,(H3,22,23)(H,25,26);1H
InChIKeyDKTYEHNYTLPVDX-UHFFFAOYSA-N
XLogP3.76
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid
CID 59495456
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495280
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495421
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495486
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(3-fluoropyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495402
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid
CID 143213206
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652676
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride?
The IUPAC name of 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride (CID 68652501) is 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride.
What is the SMILES notation for 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride?
The canonical SMILES for 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCC=C)c(OCC=C)c2)cc1.
What is the InChIKey of 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride?
The InChIKey is DKTYEHNYTLPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c1-3-11-27-17-10-7-15(13-18(17)28-12-4-2)19(21(25)26)24-16-8-5-14(6-9-16)20(22)23;/h3-10,13,19,24H,1-2,11-12H2,(H3,22,23)(H,25,26);1H.
What are the key properties of 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride?
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride is sourced from PubChem (CID 68652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).