methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate

C33H38N2O4 — CID 144922133

IUPACmethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C33H38N2O4/c1-34(2)27-18-16-23(17-19-27)22-12-14-25(15-13-22)32(37)35(31(36)24-8-5-4-6-9-24)28-11-7-10-26(20-28)29-21-30(29)33(38)39-3/h7,10-20,24,29-30,32,37H,4-6,8-9,21H2,1-3H3
InChIKeyBRAVCJBNZVRLQF-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.30
Rot. Bonds8

About methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate

methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 144922133) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID144922133
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Namemethyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C33H38N2O4/c1-34(2)27-18-16-23(17-19-27)22-12-14-25(15-13-22)32(37)35(31(36)24-8-5-4-6-9-24)28-11-7-10-26(20-28)29-21-30(29)33(38)39-3/h7,10-20,24,29-30,32,37H,4-6,8-9,21H2,1-3H3
InChIKeyBRAVCJBNZVRLQF-UHFFFAOYSA-N
XLogP6.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate (CID 144922133) is methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(N(C)C)cc3)cc2)c1.
What is the InChIKey of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BRAVCJBNZVRLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-34(2)27-18-16-23(17-19-27)22-12-14-25(15-13-22)32(37)35(31(36)24-8-5-4-6-9-24)28-11-7-10-26(20-28)29-21-30(29)33(38)39-3/h7,10-20,24,29-30,32,37H,4-6,8-9,21H2,1-3H3.
What are the key properties of methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate?
methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144922133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).