3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid

C29H32N6O3 — CID 22100830

IUPAC3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(Cn2c(CCC(=O)O)nc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C29H32N6O3/c1-18(30)34-14-12-20(13-15-34)38-21-7-9-25-26(16-21)35(27(33-25)10-11-28(36)37)17-19-6-8-24(29(31)32)23-5-3-2-4-22(19)23/h2-9,16,20,30H,10-15,17H2,1H3,(H3,31,32)(H,36,37)/b30-18+
InChIKeyLYFOUDKMUVVLSA-UXHLAJHPSA-N
MW512.61 g/mol
LogP4.38
Rot. Bonds8

About 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid

3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid (PubChem CID 22100830) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
PubChem CID22100830
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(Cn2c(CCC(=O)O)nc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C29H32N6O3/c1-18(30)34-14-12-20(13-15-34)38-21-7-9-25-26(16-21)35(27(33-25)10-11-28(36)37)17-19-6-8-24(29(31)32)23-5-3-2-4-22(19)23/h2-9,16,20,30H,10-15,17H2,1H3,(H3,31,32)(H,36,37)/b30-18+
InChIKeyLYFOUDKMUVVLSA-UXHLAJHPSA-N
XLogP4.38
TPSA141.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100735
4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100653
4-[[6-(1-ethanimidoylpiperidin-3-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100789
2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
CID 22100864
2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
CID 22100722
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
CID 22100855
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
2-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylsulfanyl]-1-ethylbenzimidazole-5-carboximidamide
CID 139854680
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid (CID 22100830) is 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(Cn2c(CCC(=O)O)nc3ccc(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12.
What is the InChIKey of 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid?
The InChIKey is LYFOUDKMUVVLSA-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18(30)34-14-12-20(13-15-34)38-21-7-9-25-26(16-21)35(27(33-25)10-11-28(36)37)17-19-6-8-24(29(31)32)23-5-3-2-4-22(19)23/h2-9,16,20,30H,10-15,17H2,1H3,(H3,31,32)(H,36,37)/b30-18+.
What are the key properties of 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid?
3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 22100830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).