bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

C27H36N2O5 — CID 57236214

IUPACbis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2cc(OC)c(CN3CCCC3)c(OC)c2)cc(OC)c1CN1CCCC1
InChIInChI=1S/C27H36N2O5/c1-31-23-13-19(14-24(32-2)21(23)17-28-9-5-6-10-28)27(30)20-15-25(33-3)22(26(16-20)34-4)18-29-11-7-8-12-29/h13-16H,5-12,17-18H2,1-4H3
InChIKeySEKRPJLQNBGWEV-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.14
Rot. Bonds10

About bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone

bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 57236214) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID57236214
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namebis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2cc(OC)c(CN3CCCC3)c(OC)c2)cc(OC)c1CN1CCCC1
InChIInChI=1S/C27H36N2O5/c1-31-23-13-19(14-24(32-2)21(23)17-28-9-5-6-10-28)27(30)20-15-25(33-3)22(26(16-20)34-4)18-29-11-7-8-12-29/h13-16H,5-12,17-18H2,1-4H3
InChIKeySEKRPJLQNBGWEV-UHFFFAOYSA-N
XLogP4.14
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
1-[(2,6-dimethoxy-4-methylphenyl)methyl]piperidine
CID 166722775
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
4-[[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-(2-pyrrolidin-1-ylethoxy)phenol
CID 173255910
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447

Frequently Asked Questions

What is the IUPAC name of bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 57236214) is bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is COc1cc(C(=O)c2cc(OC)c(CN3CCCC3)c(OC)c2)cc(OC)c1CN1CCCC1.
What is the InChIKey of bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is SEKRPJLQNBGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-31-23-13-19(14-24(32-2)21(23)17-28-9-5-6-10-28)27(30)20-15-25(33-3)22(26(16-20)34-4)18-29-11-7-8-12-29/h13-16H,5-12,17-18H2,1-4H3.
What are the key properties of bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone?
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 468.59 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 57236214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).