1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C33H36N4O3 — CID 5121741

IUPAC1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C33H36N4O3/c1-4-6-20-35(33(39)34-26-16-18-27(19-17-26)40-5-2)23-31(38)37-29-14-8-7-13-28(29)36-21-10-15-30(36)32(37)25-12-9-11-24(3)22-25/h7-19,21-22,32H,4-6,20,23H2,1-3H3,(H,34,39)
InChIKeyYLTQDESNGDVXHX-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.95
Rot. Bonds9

About 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 5121741) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID5121741
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C33H36N4O3/c1-4-6-20-35(33(39)34-26-16-18-27(19-17-26)40-5-2)23-31(38)37-29-14-8-7-13-28(29)36-21-10-15-30(36)32(37)25-12-9-11-24(3)22-25/h7-19,21-22,32H,4-6,20,23H2,1-3H3,(H,34,39)
InChIKeyYLTQDESNGDVXHX-UHFFFAOYSA-N
XLogP6.95
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3274495
N-butyl-2-methyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752403
N-butyl-2,2-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42660320
N-butyl-2-chloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 4028201
N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
CID 42659651
N-butyl-3,5-dichloro-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 3368495
ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
CID 42659682
N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 42752204
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)urea
CID 42659690
3-(4-bromophenyl)-1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407448
1-butyl-1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-cyanophenyl)urea
CID 98407495
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 5121741) is 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is YLTQDESNGDVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-4-6-20-35(33(39)34-26-16-18-27(19-17-26)40-5-2)23-31(38)37-29-14-8-7-13-28(29)36-21-10-15-30(36)32(37)25-12-9-11-24(3)22-25/h7-19,21-22,32H,4-6,20,23H2,1-3H3,(H,34,39).
What are the key properties of 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 536.68 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 5121741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).