bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride

C52H66Cl2N12O8 — CID 157156754

IUPACbis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride
SMILESCOc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.COc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.Cl.Cl
InChIInChI=1S/2C26H32N6O4.2ClH/c2*1-30(21-9-11-31(12-10-21)15-18-7-8-23(35-2)24(13-18)36-3)26(34)32-16-22(28-17-32)19-5-4-6-20(14-19)29-25(27)33;;/h2*4-8,13-14,16-17,21H,9-12,15H2,1-3H3,(H3,27,29,33);2*1H
InChIKeyIIRGNIMDCHSTIG-UHFFFAOYSA-N
MW1058.08 g/mol
LogP8.09
Rot. Bonds14

About bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride

bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride (PubChem CID 157156754) has the molecular formula C52H66Cl2N12O8 and a molecular weight of 1058.08 g/mol. Its IUPAC name is bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride
PubChem CID157156754
Molecular FormulaC52H66Cl2N12O8
Molecular Weight1058.08 g/mol
Exact Mass1056.45
IUPAC Namebis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride
SMILESCOc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.COc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.Cl.Cl
InChIInChI=1S/2C26H32N6O4.2ClH/c2*1-30(21-9-11-31(12-10-21)15-18-7-8-23(35-2)24(13-18)36-3)26(34)32-16-22(28-17-32)19-5-4-6-20(14-19)29-25(27)33;;/h2*4-8,13-14,16-17,21H,9-12,15H2,1-3H3,(H3,27,29,33);2*1H
InChIKeyIIRGNIMDCHSTIG-UHFFFAOYSA-N
XLogP8.09
TPSA229.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.08
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

N-cyclopentyl-N-methyl-4-[3-(methylamino)phenyl]imidazole-1-carboxamide
CID 123757708
N-(1-benzylpiperidin-4-yl)-4-[3-(hydroxycarbamoyl)phenyl]-N-methylimidazole-1-carboxamide
CID 87105205
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-sulfamoylphenyl)imidazole-1-carboxamide
CID 66683001
4-[3-[amino(hydroxy)methyl]phenyl]-N-[1-(2-methoxyphenyl)piperidin-4-yl]-N-methylimidazole-1-carboxamide
CID 123707604
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-(4-chlorophenyl)-N-methylimidazole-1-carboxamide;phenyl 4-(4-chlorophenyl)imidazole-1-carboxylate
CID 158648644
N-cyclohexyl-N-methyl-4-(3-methylphenyl)imidazole-1-carboxamide
CID 66714003
N-cyclohexyl-N-methyl-4-[3-(phenylmethoxycarbamoyl)phenyl]imidazole-1-carboxamide
CID 87121267
4-[1-[[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-methylcarbamoyl]imidazol-4-yl]hexa-2,4-dien-2-yl sulfamate
CID 123390234
4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385080
tert-butyl 4-[[4-(3-fluoro-4-methoxyphenyl)imidazole-1-carbonyl]-methylamino]piperidine-1-carboxylate
CID 66713848
4-[2-[[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]amino]ethyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385085
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride?
The IUPAC name of bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride (CID 157156754) is bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride.
What is the SMILES notation for bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride?
The canonical SMILES for bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride is COc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.COc1ccc(CN2CCC(N(C)C(=O)n3cnc(-c4cccc(NC(N)=O)c4)c3)CC2)cc1OC.Cl.Cl.
What is the InChIKey of bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride?
The InChIKey is IIRGNIMDCHSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32N6O4.2ClH/c2*1-30(21-9-11-31(12-10-21)15-18-7-8-23(35-2)24(13-18)36-3)26(34)32-16-22(28-17-32)19-5-4-6-20(14-19)29-25(27)33;;/h2*4-8,13-14,16-17,21H,9-12,15H2,1-3H3,(H3,27,29,33);2*1H.
What are the key properties of bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride?
bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride has a molecular weight of 1058.08 g/mol, XLogP of 8.09, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-(carbamoylamino)phenyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-methylimidazole-1-carboxamide);dihydrochloride is sourced from PubChem (CID 157156754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).