3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid

C28H32N4O3 — CID 139614547

IUPAC3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(OC4CCN(/C(CC)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C28H32N4O3/c1-2-26(29)32-13-11-24(12-14-32)35-23-9-7-20(8-10-23)25(28(33)34)16-18-3-4-19-5-6-21(27(30)31)17-22(19)15-18/h3-10,15,17,24-25,29H,2,11-14,16H2,1H3,(H3,30,31)(H,33,34)/b29-26+
InChIKeyNSWXINJVPNODJN-PBBVDAKRSA-N
MW472.59 g/mol
LogP4.77
Rot. Bonds8

About 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid

3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid (PubChem CID 139614547) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
PubChem CID139614547
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(OC4CCN(/C(CC)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C28H32N4O3/c1-2-26(29)32-13-11-24(12-14-32)35-23-9-7-20(8-10-23)25(28(33)34)16-18-3-4-19-5-6-21(27(30)31)17-22(19)15-18/h3-10,15,17,24-25,29H,2,11-14,16H2,1H3,(H3,30,31)(H,33,34)/b29-26+
InChIKeyNSWXINJVPNODJN-PBBVDAKRSA-N
XLogP4.77
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.77
H-Bond Donors ≤ 54
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

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
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
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451

Frequently Asked Questions

What is the IUPAC name of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid (CID 139614547) is 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(OC4CCN(/C(CC)=N/[H])CC4)cc3)cc2c1.
What is the InChIKey of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid?
The InChIKey is NSWXINJVPNODJN-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-26(29)32-13-11-24(12-14-32)35-23-9-7-20(8-10-23)25(28(33)34)16-18-3-4-19-5-6-21(27(30)31)17-22(19)15-18/h3-10,15,17,24-25,29H,2,11-14,16H2,1H3,(H3,30,31)(H,33,34)/b29-26+.
What are the key properties of 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid?
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid has a molecular weight of 472.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 139614547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).