1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea

C22H26BrN3O4 — CID 139475853

IUPAC1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
SMILESCOCCN1CC(c2ccc(OC)cc2)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C22H26BrN3O4/c1-29-12-11-26-14-19(15-3-9-18(30-2)10-4-15)20(13-21(26)27)25-22(28)24-17-7-5-16(23)6-8-17/h3-10,19-20H,11-14H2,1-2H3,(H2,24,25,28)/t19?,20-/m0/s1
InChIKeyUSTZNQHMIKWRDW-ANYOKISRSA-N
MW476.37 g/mol
LogP3.61
Rot. Bonds7

About 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea

1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea (PubChem CID 139475853) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
PubChem CID139475853
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
SMILESCOCCN1CC(c2ccc(OC)cc2)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C22H26BrN3O4/c1-29-12-11-26-14-19(15-3-9-18(30-2)10-4-15)20(13-21(26)27)25-22(28)24-17-7-5-16(23)6-8-17/h3-10,19-20H,11-14H2,1-2H3,(H2,24,25,28)/t19?,20-/m0/s1
InChIKeyUSTZNQHMIKWRDW-ANYOKISRSA-N
XLogP3.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475898
1-(4-chlorophenyl)-3-[5-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyethyl)-2-oxopiperidin-4-yl]urea;ethane
CID 153340077
1-[(4R)-1,5-bis(4-methoxyphenyl)-2-oxopiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139475787
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361553
1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347554
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)cyclobutyl]-5-oxopyrrolidine-3-carboxamide
CID 166282561
1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 157305390
2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 138525291
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768
1-(4-chlorophenyl)-3-[5-(2-fluoro-4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea (CID 139475853) is 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea is COCCN1CC(c2ccc(OC)cc2)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea?
The InChIKey is USTZNQHMIKWRDW-ANYOKISRSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-29-12-11-26-14-19(15-3-9-18(30-2)10-4-15)20(13-21(26)27)25-22(28)24-17-7-5-16(23)6-8-17/h3-10,19-20H,11-14H2,1-2H3,(H2,24,25,28)/t19?,20-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea?
1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea has a molecular weight of 476.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea is sourced from PubChem (CID 139475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).