2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide

C30H35N7O3 — CID 22100864

IUPAC2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC(C)C(N)=O)c(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C30H35N7O3/c1-17(30(34)38)39-27-14-25-26(15-28(27)40-21-10-12-36(13-11-21)18(2)31)37(19(3)35-25)16-20-8-9-24(29(32)33)23-7-5-4-6-22(20)23/h4-9,14-15,17,21,31H,10-13,16H2,1-3H3,(H3,32,33)(H2,34,38)/b31-18+
InChIKeyZRSUWCYQGNCXHE-FDAWAROLSA-N
MW541.66 g/mol
LogP3.92
Rot. Bonds8

About 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide

2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide (PubChem CID 22100864) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide.

Molecular Properties

Compound Name2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
PubChem CID22100864
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC(C)C(N)=O)c(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C30H35N7O3/c1-17(30(34)38)39-27-14-25-26(15-28(27)40-21-10-12-36(13-11-21)18(2)31)37(19(3)35-25)16-20-8-9-24(29(32)33)23-7-5-4-6-22(20)23/h4-9,14-15,17,21,31H,10-13,16H2,1-3H3,(H3,32,33)(H2,34,38)/b31-18+
InChIKeyZRSUWCYQGNCXHE-FDAWAROLSA-N
XLogP3.92
TPSA156.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.92
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'}

Analyze 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100735
2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
CID 22100855
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-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100653
2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanamide
CID 142635871
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
methyl 2-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2,4-dimethyl-1H-benzimidazol-5-yl]oxy]propanoate
CID 142635925
tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100741
4-[(2-ethyl-6-piperidin-4-yloxyphenyl)methyl]naphthalene-1-carboximidamide
CID 140992030

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide?
The IUPAC name of 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide (CID 22100864) is 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide.
What is the SMILES notation for 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide?
The canonical SMILES for 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide is [H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC(C)C(N)=O)c(OC4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12.
What is the InChIKey of 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide?
The InChIKey is ZRSUWCYQGNCXHE-FDAWAROLSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-17(30(34)38)39-27-14-25-26(15-28(27)40-21-10-12-36(13-11-21)18(2)31)37(19(3)35-25)16-20-8-9-24(29(32)33)23-7-5-4-6-22(20)23/h4-9,14-15,17,21,31H,10-13,16H2,1-3H3,(H3,32,33)(H2,34,38)/b31-18+.
What are the key properties of 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide?
2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide has a molecular weight of 541.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-5-yl]oxypropanamide is sourced from PubChem (CID 22100864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).