3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea

C32H46N4O9 — CID 3013154

IUPAC3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H46N4O9/c1-9-11-34(12-10-2)32(39)33-19-23-20-35(30(37)21-15-24(40-3)28(44-7)25(16-21)41-4)13-14-36(23)31(38)22-17-26(42-5)29(45-8)27(18-22)43-6/h15-18,23H,9-14,19-20H2,1-8H3,(H,33,39)
InChIKeyJDYDOYUOUCWEHP-UHFFFAOYSA-N
MW630.74 g/mol
LogP3.54
Rot. Bonds14

About 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea

3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea (PubChem CID 3013154) has the molecular formula C32H46N4O9 and a molecular weight of 630.74 g/mol. Its IUPAC name is 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
PubChem CID3013154
Molecular FormulaC32H46N4O9
Molecular Weight630.74 g/mol
Exact Mass630.33
IUPAC Name3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)NCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H46N4O9/c1-9-11-34(12-10-2)32(39)33-19-23-20-35(30(37)21-15-24(40-3)28(44-7)25(16-21)41-4)13-14-36(23)31(38)22-17-26(42-5)29(45-8)27(18-22)43-6/h15-18,23H,9-14,19-20H2,1-8H3,(H,33,39)
InChIKeyJDYDOYUOUCWEHP-UHFFFAOYSA-N
XLogP3.54
TPSA128.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea with MolForge

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Related Compounds

1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 3013156
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 2-ethylbutanoate
CID 3075901
[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 14801775
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2-methylbutan-2-yl)carbamate
CID 10461497
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutan-2-yl)carbamate
CID 10077575
N-propyl-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
CID 49402246
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
N-(cyclopropylmethyl)-3,4,5-trimethoxy-N-propylbenzamide
CID 78785886
[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 51696644
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649
N-[3-methyl-1-[3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]propanamide
CID 42708161
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525

Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea?
The IUPAC name of 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea (CID 3013154) is 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea?
The canonical SMILES for 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea is CCCN(CCC)C(=O)NCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea?
The InChIKey is JDYDOYUOUCWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O9/c1-9-11-34(12-10-2)32(39)33-19-23-20-35(30(37)21-15-24(40-3)28(44-7)25(16-21)41-4)13-14-36(23)31(38)22-17-26(42-5)29(45-8)27(18-22)43-6/h15-18,23H,9-14,19-20H2,1-8H3,(H,33,39).
What are the key properties of 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea?
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea has a molecular weight of 630.74 g/mol, XLogP of 3.54, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-dipropylurea is sourced from PubChem (CID 3013154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).