methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate

C25H29N5O6 — CID 23796609

IUPACmethyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H29N5O6/c1-34-25(33)27-19-14-17(23(31)29-8-6-26-7-9-29)2-4-20(19)28-10-12-30(13-11-28)24(32)18-3-5-21-22(15-18)36-16-35-21/h2-5,14-15,26H,6-13,16H2,1H3,(H,27,33)
InChIKeyWRJCZEGEKDKSDB-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.60
Rot. Bonds4

About methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate

methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate (PubChem CID 23796609) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
PubChem CID23796609
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Namemethyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
SMILESCOC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H29N5O6/c1-34-25(33)27-19-14-17(23(31)29-8-6-26-7-9-29)2-4-20(19)28-10-12-30(13-11-28)24(32)18-3-5-21-22(15-18)36-16-35-21/h2-5,14-15,26H,6-13,16H2,1H3,(H,27,33)
InChIKeyWRJCZEGEKDKSDB-UHFFFAOYSA-N
XLogP1.60
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828275
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
CID 43913451
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate (CID 23796609) is methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate is COC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate?
The InChIKey is WRJCZEGEKDKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-34-25(33)27-19-14-17(23(31)29-8-6-26-7-9-29)2-4-20(19)28-10-12-30(13-11-28)24(32)18-3-5-21-22(15-18)36-16-35-21/h2-5,14-15,26H,6-13,16H2,1H3,(H,27,33).
What are the key properties of methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate?
methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate has a molecular weight of 495.54 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 23796609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).