2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid

C27H29N5O4 — CID 22100855

IUPAC2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCNCC4)c(OCC(=O)O)cc32)c2ccccc12
InChIInChI=1S/C27H29N5O4/c1-16-31-22-12-25(36-18-8-10-30-11-9-18)24(35-15-26(33)34)13-23(22)32(16)14-17-6-7-21(27(28)29)20-5-3-2-4-19(17)20/h2-7,12-13,18,30H,8-11,14-15H2,1H3,(H3,28,29)(H,33,34)
InChIKeyVZYPYLFZGORQAR-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.42
Rot. Bonds8

About 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid

2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid (PubChem CID 22100855) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
PubChem CID22100855
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCNCC4)c(OCC(=O)O)cc32)c2ccccc12
InChIInChI=1S/C27H29N5O4/c1-16-31-22-12-25(36-18-8-10-30-11-9-18)24(35-15-26(33)34)13-23(22)32(16)14-17-6-7-21(27(28)29)20-5-3-2-4-19(17)20/h2-7,12-13,18,30H,8-11,14-15H2,1H3,(H3,28,29)(H,33,34)
InChIKeyVZYPYLFZGORQAR-UHFFFAOYSA-N
XLogP3.42
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
CID 22100864
4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100735
4-[[6-(1-ethanimidoylpiperidin-3-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100789
2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
CID 22100722
3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
CID 22100830
4-[(2-ethyl-6-piperidin-4-yloxyphenyl)methyl]naphthalene-1-carboximidamide
CID 140992030
4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100653
3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid
CID 150520893
2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255
2-(2-piperidin-4-yloxynaphthalen-1-yl)acetic acid
CID 170886811
3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 56974382
2-cyclopentyloxy-4-methylbenzenecarboximidamide
CID 62308845

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid (CID 22100855) is 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCNCC4)c(OCC(=O)O)cc32)c2ccccc12.
What is the InChIKey of 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid?
The InChIKey is VZYPYLFZGORQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-31-22-12-25(36-18-8-10-30-11-9-18)24(35-15-26(33)34)13-23(22)32(16)14-17-6-7-21(27(28)29)20-5-3-2-4-19(17)20/h2-7,12-13,18,30H,8-11,14-15H2,1H3,(H3,28,29)(H,33,34).
What are the key properties of 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid?
2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid has a molecular weight of 487.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid is sourced from PubChem (CID 22100855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).