1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea

C24H27N5O5 — CID 45111927

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea
SMILESCOc1ccc2nc(OC)c(NC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C24H27N5O5/c1-31-17-4-5-18-19(12-17)26-22(23(27-18)32-2)28-24(30)25-16-7-9-29(10-8-16)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H2,25,26,28,30)
InChIKeyBFFLMRIRMOLMCE-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.16
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea

1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea (PubChem CID 45111927) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea
PubChem CID45111927
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea
SMILESCOc1ccc2nc(OC)c(NC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIInChI=1S/C24H27N5O5/c1-31-17-4-5-18-19(12-17)26-22(23(27-18)32-2)28-24(30)25-16-7-9-29(10-8-16)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H2,25,26,28,30)
InChIKeyBFFLMRIRMOLMCE-UHFFFAOYSA-N
XLogP3.16
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 142700541
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
1-(6,7-difluoro-3-methoxyquinoxalin-2-yl)-3-[1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]urea
CID 71483068
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(methoxymethyl)phthalazin-1-amine
CID 69213845
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
CID 16947953
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-8-chloro-7-methoxy-4-oxochromene-2-carboxamide
CID 11598014
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 19960449
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea (CID 45111927) is 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea is COc1ccc2nc(OC)c(NC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea?
The InChIKey is BFFLMRIRMOLMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-31-17-4-5-18-19(12-17)26-22(23(27-18)32-2)28-24(30)25-16-7-9-29(10-8-16)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H2,25,26,28,30).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea?
1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea has a molecular weight of 465.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea is sourced from PubChem (CID 45111927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).