1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea

C26H28ClN3O3 — CID 139466768

IUPAC1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc([C@@H]2CN(c3ccc(OC)cc3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-32-22-11-3-18(4-12-22)24-17-30(21-9-13-23(33-2)14-10-21)16-15-25(24)29-26(31)28-20-7-5-19(27)6-8-20/h3-14,24-25H,15-17H2,1-2H3,(H2,28,29,31)/t24-,25+/m0/s1
InChIKeyWDDSXVBIVQUGHG-LOSJGSFVSA-N
MW465.98 g/mol
LogP5.54
Rot. Bonds6

About 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea

1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea (PubChem CID 139466768) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
PubChem CID139466768
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc([C@@H]2CN(c3ccc(OC)cc3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-32-22-11-3-18(4-12-22)24-17-30(21-9-13-23(33-2)14-10-21)16-15-25(24)29-26(31)28-20-7-5-19(27)6-8-20/h3-14,24-25H,15-17H2,1-2H3,(H2,28,29,31)/t24-,25+/m0/s1
InChIKeyWDDSXVBIVQUGHG-LOSJGSFVSA-N
XLogP5.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-1,5-bis(4-methoxyphenyl)-2-oxopiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139475787
1-(6-chloro-3-pyridinyl)-3-[3-(4-methoxyphenyl)-1-pyridin-4-ylpiperidin-4-yl]urea
CID 150128851
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
1-(5-chloro-2-pyridinyl)-3-[3-(4-methoxyphenyl)-1-pyridin-4-ylpiperidin-4-yl]urea
CID 139466554
1-(4-chlorophenyl)-3-[(4R)-1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139475514
1-(4-chlorophenyl)-3-[1-[(5-chloro-3-pyridinyl)methyl]-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 139468150
1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(4-chlorophenyl)-3-[1-(2,2-difluoropropanoyl)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347535
1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361553
1-(4-chlorophenyl)-3-[(3S,4R)-1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 157305390
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea (CID 139466768) is 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea is COc1ccc([C@@H]2CN(c3ccc(OC)cc3)CC[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea?
The InChIKey is WDDSXVBIVQUGHG-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-32-22-11-3-18(4-12-22)24-17-30(21-9-13-23(33-2)14-10-21)16-15-25(24)29-26(31)28-20-7-5-19(27)6-8-20/h3-14,24-25H,15-17H2,1-2H3,(H2,28,29,31)/t24-,25+/m0/s1.
What are the key properties of 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea?
1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea has a molecular weight of 465.98 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1,3-bis(4-methoxyphenyl)piperidin-4-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 139466768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).