[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

C29H32BrN3O3 — CID 175094049

IUPAC[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C29H32BrN3O3/c1-32(28(34)24-12-10-21(20-30)11-13-24)18-19-33-16-14-23(15-17-33)26-9-5-8-25(27(26)31-29(35)36)22-6-3-2-4-7-22/h2-13,23,31H,14-20H2,1H3,(H,35,36)
InChIKeyYXMZFAPDTUABGK-UHFFFAOYSA-N
MW550.50 g/mol
LogP6.29
Rot. Bonds8

About [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (PubChem CID 175094049) has the molecular formula C29H32BrN3O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
PubChem CID175094049
Molecular FormulaC29H32BrN3O3
Molecular Weight550.50 g/mol
Exact Mass549.16
IUPAC Name[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C29H32BrN3O3/c1-32(28(34)24-12-10-21(20-30)11-13-24)18-19-33-16-14-23(15-17-33)26-9-5-8-25(27(26)31-29(35)36)22-6-3-2-4-7-22/h2-13,23,31H,14-20H2,1H3,(H,35,36)
InChIKeyYXMZFAPDTUABGK-UHFFFAOYSA-N
XLogP6.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 175381748
[2-[1-[2-[methyl-[2-[4-[methyl-[3-(methylamino)propyl]carbamoyl]anilino]propanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 66793976
[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 66793745
[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride
CID 66793885
[2-[1-[2-[6-[4-(1,4-diazepane-1-carbonyl)anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;trihydrochloride
CID 66793773
[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15985016
1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 58201590
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 175096225
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
CID 57459432
[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984337

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The IUPAC name of [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (CID 175094049) is [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.
What is the SMILES notation for [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The canonical SMILES for [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)c1ccc(CBr)cc1.
What is the InChIKey of [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The InChIKey is YXMZFAPDTUABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3/c1-32(28(34)24-12-10-21(20-30)11-13-24)18-19-33-16-14-23(15-17-33)26-9-5-8-25(27(26)31-29(35)36)22-6-3-2-4-7-22/h2-13,23,31H,14-20H2,1H3,(H,35,36).
What are the key properties of [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
[2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid has a molecular weight of 550.50 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[[4-(bromomethyl)benzoyl]-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is sourced from PubChem (CID 175094049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).