2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid

C22H30N4O2 — CID 54416545

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2ccc(NC(C)C)c(CC)c2)cc1
InChIInChI=1S/C22H30N4O2/c1-5-15-13-17(9-12-19(15)25-14(3)4)22(6-2,21(27)28)26-18-10-7-16(8-11-18)20(23)24/h7-14,25-26H,5-6H2,1-4H3,(H3,23,24)(H,27,28)
InChIKeyVXVWZNFPRZVRKX-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.16
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid

2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid (PubChem CID 54416545) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
PubChem CID54416545
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2ccc(NC(C)C)c(CC)c2)cc1
InChIInChI=1S/C22H30N4O2/c1-5-15-13-17(9-12-19(15)25-14(3)4)22(6-2,21(27)28)26-18-10-7-16(8-11-18)20(23)24/h7-14,25-26H,5-6H2,1-4H3,(H3,23,24)(H,27,28)
InChIKeyVXVWZNFPRZVRKX-UHFFFAOYSA-N
XLogP4.16
TPSA111.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
CID 54058261
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
CID 54006918
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
CID 54244545
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
CID 82253274
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid (CID 54416545) is 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid is [H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2ccc(NC(C)C)c(CC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid?
The InChIKey is VXVWZNFPRZVRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-5-15-13-17(9-12-19(15)25-14(3)4)22(6-2,21(27)28)26-18-10-7-16(8-11-18)20(23)24/h7-14,25-26H,5-6H2,1-4H3,(H3,23,24)(H,27,28).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid?
2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid has a molecular weight of 382.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid is sourced from PubChem (CID 54416545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).