N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride

C36H45Cl2N7O3 — CID 160530354

IUPACN-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C)cc1)c1ccc(OC3CCNCC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C36H43N7O3.2ClH/c1-24-7-9-25(10-8-24)36(45)42(28-12-14-29(15-13-28)46-30-17-19-39-20-18-30)22-33-41-31-21-26(35(37)38)11-16-32(31)43(33)23-34(44)40-27-5-3-2-4-6-27;;/h7-16,21,27,30,39H,2-6,17-20,22-23H2,1H3,(H3,37,38)(H,40,44);2*1H
InChIKeyVESPXDWAPRAAPI-UHFFFAOYSA-N
MW694.71 g/mol
LogP5.90
Rot. Bonds10

About N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride

N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride (PubChem CID 160530354) has the molecular formula C36H45Cl2N7O3 and a molecular weight of 694.71 g/mol. Its IUPAC name is N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride
PubChem CID160530354
Molecular FormulaC36H45Cl2N7O3
Molecular Weight694.71 g/mol
Exact Mass693.30
IUPAC NameN-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C)cc1)c1ccc(OC3CCNCC3)cc1)n2CC(=O)NC1CCCCC1
InChIInChI=1S/C36H43N7O3.2ClH/c1-24-7-9-25(10-8-24)36(45)42(28-12-14-29(15-13-28)46-30-17-19-39-20-18-30)22-33-41-31-21-26(35(37)38)11-16-32(31)43(33)23-34(44)40-27-5-3-2-4-6-27;;/h7-16,21,27,30,39H,2-6,17-20,22-23H2,1H3,(H3,37,38)(H,40,44);2*1H
InChIKeyVESPXDWAPRAAPI-UHFFFAOYSA-N
XLogP5.90
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride?
The IUPAC name of N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride (CID 160530354) is N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride?
The canonical SMILES for N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C)cc1)c1ccc(OC3CCNCC3)cc1)n2CC(=O)NC1CCCCC1.
What is the InChIKey of N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride?
The InChIKey is VESPXDWAPRAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O3.2ClH/c1-24-7-9-25(10-8-24)36(45)42(28-12-14-29(15-13-28)46-30-17-19-39-20-18-30)22-33-41-31-21-26(35(37)38)11-16-32(31)43(33)23-34(44)40-27-5-3-2-4-6-27;;/h7-16,21,27,30,39H,2-6,17-20,22-23H2,1H3,(H3,37,38)(H,40,44);2*1H.
What are the key properties of N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride?
N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride has a molecular weight of 694.71 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methyl-N-(4-piperidin-4-yloxyphenyl)benzamide;dihydrochloride is sourced from PubChem (CID 160530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).