4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid

C23H29N3O5 — CID 175572183

IUPAC4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C23H29N3O5/c1-30-20-7-3-5-18(13-20)15-26(16-19-6-4-8-21(14-19)31-2)22(27)17-24-9-11-25(12-10-24)23(28)29/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,29)
InChIKeyOIFAOVBKBFOALX-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.53
Rot. Bonds8

About 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid

4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid (PubChem CID 175572183) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
PubChem CID175572183
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C23H29N3O5/c1-30-20-7-3-5-18(13-20)15-26(16-19-6-4-8-21(14-19)31-2)22(27)17-24-9-11-25(12-10-24)23(28)29/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,29)
InChIKeyOIFAOVBKBFOALX-UHFFFAOYSA-N
XLogP2.53
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569893
N,N-bis[[3-(hydroxymethyl)phenyl]methyl]-2-[4-[2-[[3-(hydroxymethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 177088398
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489300
2-[4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55476132
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55353772
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid (CID 175572183) is 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid is COc1cccc(CN(Cc2cccc(OC)c2)C(=O)CN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid?
The InChIKey is OIFAOVBKBFOALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-20-7-3-5-18(13-20)15-26(16-19-6-4-8-21(14-19)31-2)22(27)17-24-9-11-25(12-10-24)23(28)29/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid?
4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(3-methoxyphenyl)methyl]amino]-2-oxoethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175572183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).