N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide

C30H31Cl2N5O3 — CID 66889138

IUPACN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-40-24-12-10-22(11-13-24)37-20-26(34-29(37)21-6-3-2-4-7-21)30(39)33-18-23(38)19-35-14-16-36(17-15-35)27-9-5-8-25(31)28(27)32/h2-13,20,23,38H,14-19H2,1H3,(H,33,39)
InChIKeyCUBBXRQMBRNCPR-UHFFFAOYSA-N
MW580.52 g/mol
LogP4.77
Rot. Bonds9

About N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide (PubChem CID 66889138) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide
PubChem CID66889138
Molecular FormulaC30H31Cl2N5O3
Molecular Weight580.52 g/mol
Exact Mass579.18
IUPAC NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-40-24-12-10-22(11-13-24)37-20-26(34-29(37)21-6-3-2-4-7-21)30(39)33-18-23(38)19-35-14-16-36(17-15-35)27-9-5-8-25(31)28(27)32/h2-13,20,23,38H,14-19H2,1H3,(H,33,39)
InChIKeyCUBBXRQMBRNCPR-UHFFFAOYSA-N
XLogP4.77
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide (CID 66889138) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide is COc1ccc(-n2cc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide?
The InChIKey is CUBBXRQMBRNCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c1-40-24-12-10-22(11-13-24)37-20-26(34-29(37)21-6-3-2-4-7-21)30(39)33-18-23(38)19-35-14-16-36(17-15-35)27-9-5-8-25(31)28(27)32/h2-13,20,23,38H,14-19H2,1H3,(H,33,39).
What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide?
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide has a molecular weight of 580.52 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide is sourced from PubChem (CID 66889138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).