1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea

C26H33N5O3 — CID 50837412

IUPAC1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
SMILESCOc1cccc(CNC(=O)NC2CCN(c3nc4ccccc4n(CC(C)C)c3=O)CC2)c1
InChIInChI=1S/C26H33N5O3/c1-18(2)17-31-23-10-5-4-9-22(23)29-24(25(31)32)30-13-11-20(12-14-30)28-26(33)27-16-19-7-6-8-21(15-19)34-3/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,27,28,33)
InChIKeyFJZUHDKNUZFFTL-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.53
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea

1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea (PubChem CID 50837412) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
PubChem CID50837412
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
SMILESCOc1cccc(CNC(=O)NC2CCN(c3nc4ccccc4n(CC(C)C)c3=O)CC2)c1
InChIInChI=1S/C26H33N5O3/c1-18(2)17-31-23-10-5-4-9-22(23)29-24(25(31)32)30-13-11-20(12-14-30)28-26(33)27-16-19-7-6-8-21(15-19)34-3/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,27,28,33)
InChIKeyFJZUHDKNUZFFTL-UHFFFAOYSA-N
XLogP3.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30444897
1-(2-methylphenyl)-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea
CID 50837512
1-(2,4-dimethoxyphenyl)-3-[1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidin-4-yl]urea
CID 46393118
1-[1-(2-methylpropyl)piperidin-4-yl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 51122734
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
N-[(3-methoxyphenyl)methyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-4-carboxamide
CID 50781083
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
3-[4-(2-methoxybenzoyl)piperazin-1-yl]-1-(2-methylpropyl)quinoxalin-2-one
CID 53131556
N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 46320637
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(2-methoxyethyl)urea
CID 53021717
1-(3-bromophenyl)-3-[1-(3-oxo-4-propylquinoxalin-2-yl)piperidin-4-yl]urea
CID 50837447
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea (CID 50837412) is 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea is COc1cccc(CNC(=O)NC2CCN(c3nc4ccccc4n(CC(C)C)c3=O)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
The InChIKey is FJZUHDKNUZFFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-18(2)17-31-23-10-5-4-9-22(23)29-24(25(31)32)30-13-11-20(12-14-30)28-26(33)27-16-19-7-6-8-21(15-19)34-3/h4-10,15,18,20H,11-14,16-17H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea?
1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea has a molecular weight of 463.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[1-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]piperidin-4-yl]urea is sourced from PubChem (CID 50837412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).