ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate

C28H32N4O3 — CID 85082286

IUPACethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C28H32N4O3/c1-3-34-28(33)26(15-19-4-5-20-6-7-22(27(30)31)16-23(20)14-19)21-8-10-24(11-9-21)35-25-12-13-32(17-25)18(2)29/h4-11,14,16,25-26,29H,3,12-13,15,17H2,1-2H3,(H3,30,31)/b29-18+
InChIKeyNZESFVMNOJNBHR-RDRPBHBLSA-N
MW472.59 g/mol
LogP4.46
Rot. Bonds8

About ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate

ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate (PubChem CID 85082286) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
PubChem CID85082286
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nameethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C28H32N4O3/c1-3-34-28(33)26(15-19-4-5-20-6-7-22(27(30)31)16-23(20)14-19)21-8-10-24(11-9-21)35-25-12-13-32(17-25)18(2)29/h4-11,14,16,25-26,29H,3,12-13,15,17H2,1-2H3,(H3,30,31)/b29-18+
InChIKeyNZESFVMNOJNBHR-RDRPBHBLSA-N
XLogP4.46
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.46
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

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
ethyl (2S)-3-[7-[N-(2,4-difluorobenzoyl)carbamimidoyl]naphthalen-2-yl]-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
CID 139911413
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate?
The IUPAC name of ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate (CID 85082286) is ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate?
The canonical SMILES for ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate is [H]/N=C(\N)c1ccc2ccc(CC(C(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate?
The InChIKey is NZESFVMNOJNBHR-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-34-28(33)26(15-19-4-5-20-6-7-22(27(30)31)16-23(20)14-19)21-8-10-24(11-9-21)35-25-12-13-32(17-25)18(2)29/h4-11,14,16,25-26,29H,3,12-13,15,17H2,1-2H3,(H3,30,31)/b29-18+.
What are the key properties of ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate?
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate has a molecular weight of 472.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate is sourced from PubChem (CID 85082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).