1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea

C19H22BrN3O2 — CID 134347554

IUPAC1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O2/c1-25-16-8-2-13(3-9-16)17-10-11-21-12-18(17)23-19(24)22-15-6-4-14(20)5-7-15/h2-9,17-18,21H,10-12H2,1H3,(H2,22,23,24)/t17-,18+/m0/s1
InChIKeyRHMBNLYEIINIAH-ZWKOTPCHSA-N
MW404.31 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea

1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea (PubChem CID 134347554) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
PubChem CID134347554
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O2/c1-25-16-8-2-13(3-9-16)17-10-11-21-12-18(17)23-19(24)22-15-6-4-14(20)5-7-15/h2-9,17-18,21H,10-12H2,1H3,(H2,22,23,24)/t17-,18+/m0/s1
InChIKeyRHMBNLYEIINIAH-ZWKOTPCHSA-N
XLogP3.72
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
1-(4-bromophenyl)-3-[(4S)-5-(4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475898
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
CID 134347569
1-naphthalen-2-yl-3-[4-(4-phenylphenyl)piperidin-3-yl]urea
CID 67231718
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
1-(4-bromophenyl)-3-[(4S)-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-2-oxopiperidin-4-yl]urea
CID 139475853
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(4-methoxyphenyl)urea
CID 43596662
N-[2-(4-bromophenyl)cyclohexyl]-4-methoxyaniline
CID 135074114
1-[(3R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 134255085
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139466768

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea (CID 134347554) is 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea is COc1ccc([C@@H]2CCNC[C@H]2NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea?
The InChIKey is RHMBNLYEIINIAH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-25-16-8-2-13(3-9-16)17-10-11-21-12-18(17)23-19(24)22-15-6-4-14(20)5-7-15/h2-9,17-18,21H,10-12H2,1H3,(H2,22,23,24)/t17-,18+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea?
1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea has a molecular weight of 404.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 134347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).