(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone

C23H29Cl2N3O4 — CID 3858871

IUPAC(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29Cl2N3O4/c1-22(14-23(22,24)25)21(29)27-8-5-16(6-9-27)20-26-7-10-28(20)13-15-11-17(30-2)19(32-4)18(12-15)31-3/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3
InChIKeyRTBFWPCCNUWMKX-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.25
Rot. Bonds7

About (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone

(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3858871) has the molecular formula C23H29Cl2N3O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID3858871
Molecular FormulaC23H29Cl2N3O4
Molecular Weight482.41 g/mol
Exact Mass481.15
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29Cl2N3O4/c1-22(14-23(22,24)25)21(29)27-8-5-16(6-9-27)20-26-7-10-28(20)13-15-11-17(30-2)19(32-4)18(12-15)31-3/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3
InChIKeyRTBFWPCCNUWMKX-UHFFFAOYSA-N
XLogP4.25
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone (CID 3858871) is (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone is COc1cc(Cn2ccnc2C2CCN(C(=O)C3(C)CC3(Cl)Cl)CC2)cc(OC)c1OC.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is RTBFWPCCNUWMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4/c1-22(14-23(22,24)25)21(29)27-8-5-16(6-9-27)20-26-7-10-28(20)13-15-11-17(30-2)19(32-4)18(12-15)31-3/h7,10-12,16H,5-6,8-9,13-14H2,1-4H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone?
(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 482.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3858871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).