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

C20H22BrN3O3 — CID 139475898

IUPAC1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
SMILESCOc1ccc(C2CN(C)C(=O)C[C@@H]2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrN3O3/c1-24-12-17(13-3-9-16(27-2)10-4-13)18(11-19(24)25)23-20(26)22-15-7-5-14(21)6-8-15/h3-10,17-18H,11-12H2,1-2H3,(H2,22,23,26)/t17?,18-/m0/s1
InChIKeyPCDFANMMHOIDLC-ZVAWYAOSSA-N
MW432.32 g/mol
LogP3.59
Rot. Bonds4

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

1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea (PubChem CID 139475898) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
PubChem CID139475898
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
SMILESCOc1ccc(C2CN(C)C(=O)C[C@@H]2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrN3O3/c1-24-12-17(13-3-9-16(27-2)10-4-13)18(11-19(24)25)23-20(26)22-15-7-5-14(21)6-8-15/h3-10,17-18H,11-12H2,1-2H3,(H2,22,23,26)/t17?,18-/m0/s1
InChIKeyPCDFANMMHOIDLC-ZVAWYAOSSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
CID 139475853
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-[5-(2-fluoro-4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475778
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-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361553
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768
2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 138525291
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 18361933
5-amino-4-(4-methoxyphenyl)-1-methylpiperidin-2-one
CID 83540319

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea (CID 139475898) is 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea is COc1ccc(C2CN(C)C(=O)C[C@@H]2NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea?
The InChIKey is PCDFANMMHOIDLC-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-24-12-17(13-3-9-16(27-2)10-4-13)18(11-19(24)25)23-20(26)22-15-7-5-14(21)6-8-15/h3-10,17-18H,11-12H2,1-2H3,(H2,22,23,26)/t17?,18-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea?
1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea has a molecular weight of 432.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea is sourced from PubChem (CID 139475898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).