methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate

C23H27BrN2O5 — CID 43925735

IUPACmethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C23H27BrN2O5/c1-29-20-11-18(23(28)31-3)19(12-21(20)30-2)25-22(27)16-7-5-9-26(14-16)13-15-6-4-8-17(24)10-15/h4,6,8,10-12,16H,5,7,9,13-14H2,1-3H3,(H,25,27)
InChIKeyOTNRDDZXTSOQAT-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.10
Rot. Bonds7

About methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate (PubChem CID 43925735) has the molecular formula C23H27BrN2O5 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate
PubChem CID43925735
Molecular FormulaC23H27BrN2O5
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Namemethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C23H27BrN2O5/c1-29-20-11-18(23(28)31-3)19(12-21(20)30-2)25-22(27)16-7-5-9-26(14-16)13-15-6-4-8-17(24)10-15/h4,6,8,10-12,16H,5,7,9,13-14H2,1-3H3,(H,25,27)
InChIKeyOTNRDDZXTSOQAT-UHFFFAOYSA-N
XLogP4.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4,5-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43925728
1-[(3-bromophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43920046
methyl 2-[[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate
CID 43925734
1-[(3-bromophenyl)methyl]-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919379
1-[(3-bromophenyl)methyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 43921642
methyl 4,5-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45012095
methyl 2-[[(3S)-1-benzylpiperidine-3-carbonyl]amino]benzoate
CID 93490753
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924333
1-[(4-bromophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43920252
1-[(3-bromophenyl)methyl]-N-(2-phenylsulfanylphenyl)piperidine-3-carboxamide
CID 43924958
1-[(4-bromophenyl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 43921527
N-(3-bromophenyl)-1-[(4-bromophenyl)methyl]piperidine-3-carboxamide
CID 43919496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate (CID 43925735) is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is OTNRDDZXTSOQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O5/c1-29-20-11-18(23(28)31-3)19(12-21(20)30-2)25-22(27)16-7-5-9-26(14-16)13-15-6-4-8-17(24)10-15/h4,6,8,10-12,16H,5,7,9,13-14H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 491.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 43925735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).