methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate

C21H27N5O2 — CID 21217968

IUPACmethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate
SMILES[H]/N=C(\N)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C21H27N5O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25)
InChIKeyKIOKGFXLFPBZEB-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.26
Rot. Bonds10

About methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate

methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate (PubChem CID 21217968) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate
PubChem CID21217968
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Namemethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate
SMILES[H]/N=C(\N)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C21H27N5O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25)
InChIKeyKIOKGFXLFPBZEB-UHFFFAOYSA-N
XLogP2.26
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.26
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'}

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Related Compounds

methyl 2-[N-[3-(4-aminophenyl)propyl]-3-carbamimidoylanilino]acetate;bis(2,2,2-trifluoroacetic acid)
CID 21217935
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622
methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
CID 10595198
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide
CID 54331713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate?
The IUPAC name of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate (CID 21217968) is methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate.
What is the SMILES notation for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate?
The canonical SMILES for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate is [H]/N=C(\N)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate?
The InChIKey is KIOKGFXLFPBZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25).
What are the key properties of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate?
methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate has a molecular weight of 381.48 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate is sourced from PubChem (CID 21217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).