2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide

C29H34N8O — CID 22100722

IUPAC2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3ccc(N(CC(N)=O)C4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C29H34N8O/c1-18(30)35-13-11-21(12-14-35)37(17-28(31)38)22-8-10-26-27(15-22)36(19(2)34-26)16-20-7-9-25(29(32)33)24-6-4-3-5-23(20)24/h3-10,15,21,30H,11-14,16-17H2,1-2H3,(H2,31,38)(H3,32,33)/b30-18+
InChIKeyFECSZTYWVJDHOU-UXHLAJHPSA-N
MW510.65 g/mol
LogP3.58
Rot. Bonds7

About 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide

2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide (PubChem CID 22100722) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
PubChem CID22100722
Molecular FormulaC29H34N8O
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Name2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3ccc(N(CC(N)=O)C4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12
InChIInChI=1S/C29H34N8O/c1-18(30)35-13-11-21(12-14-35)37(17-28(31)38)22-8-10-26-27(15-22)36(19(2)34-26)16-20-7-9-25(29(32)33)24-6-4-3-5-23(20)24/h3-10,15,21,30H,11-14,16-17H2,1-2H3,(H2,31,38)(H3,32,33)/b30-18+
InChIKeyFECSZTYWVJDHOU-UXHLAJHPSA-N
XLogP3.58
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.58
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-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
3-[1-[(4-carbamimidoylnaphthalen-1-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-2-yl]propanoic acid
CID 22100830
2-[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methyl-6-piperidin-4-yloxybenzimidazol-5-yl]oxyacetic acid
CID 22100855
4-[[6-(1-ethanimidoylpiperidin-4-yl)oxybenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
CID 22100653
methyl 3-[(2,3-dimethylbenzimidazol-5-yl)-(1-ethanimidoylpiperidin-4-yl)amino]-2-methylpropanoate
CID 142635880
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
4-[cyclopropyl(2-methylpropyl)amino]-2-methylbenzenecarboximidamide
CID 81279187
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The IUPAC name of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide (CID 22100722) is 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide.
What is the SMILES notation for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The canonical SMILES for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide is [H]/N=C(\N)c1ccc(Cn2c(C)nc3ccc(N(CC(N)=O)C4CCN(/C(C)=N/[H])CC4)cc32)c2ccccc12.
What is the InChIKey of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
The InChIKey is FECSZTYWVJDHOU-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H34N8O/c1-18(30)35-13-11-21(12-14-35)37(17-28(31)38)22-8-10-26-27(15-22)36(19(2)34-26)16-20-7-9-25(29(32)33)24-6-4-3-5-23(20)24/h3-10,15,21,30H,11-14,16-17H2,1-2H3,(H2,31,38)(H3,32,33)/b30-18+.
What are the key properties of 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide?
2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide has a molecular weight of 510.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-methylbenzimidazol-5-yl]-(1-ethanimidoylpiperidin-4-yl)amino]acetamide is sourced from PubChem (CID 22100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).