5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide

C34H41BrN4O3 — CID 147969653

IUPAC5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCOc1cccc(CCNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)c1
InChIInChI=1S/C34H41BrN4O3/c1-42-30-7-5-6-25(22-30)14-17-36-34(41)31-23-28(35)12-13-32(31)37-33(40)27-10-8-26(9-11-27)24-38-20-15-29(16-21-38)39-18-3-2-4-19-39/h5-13,22-23,29H,2-4,14-21,24H2,1H3,(H,36,41)(H,37,40)
InChIKeyIRBZRMLFOJICRH-UHFFFAOYSA-N
MW633.63 g/mol
LogP6.13
Rot. Bonds10

About 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide

5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (PubChem CID 147969653) has the molecular formula C34H41BrN4O3 and a molecular weight of 633.63 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
PubChem CID147969653
Molecular FormulaC34H41BrN4O3
Molecular Weight633.63 g/mol
Exact Mass632.24
IUPAC Name5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCOc1cccc(CCNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)c1
InChIInChI=1S/C34H41BrN4O3/c1-42-30-7-5-6-25(22-30)14-17-36-34(41)31-23-28(35)12-13-32(31)37-33(40)27-10-8-26(9-11-27)24-38-20-15-29(16-21-38)39-18-3-2-4-19-39/h5-13,22-23,29H,2-4,14-21,24H2,1H3,(H,36,41)(H,37,40)
InChIKeyIRBZRMLFOJICRH-UHFFFAOYSA-N
XLogP6.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
N-(2-methoxyethyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56759926
N-[2-(3-methoxyphenoxy)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46413657
4-N-cycloheptyl-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 109048043
N-[2-(3-methoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044244
4-(3-methoxyphenoxy)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462134
N-(4-bromo-2-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 38095881
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
2-[(4-methoxybenzoyl)amino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17418127
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (CID 147969653) is 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is COc1cccc(CCNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)c1.
What is the InChIKey of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The InChIKey is IRBZRMLFOJICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrN4O3/c1-42-30-7-5-6-25(22-30)14-17-36-34(41)31-23-28(35)12-13-32(31)37-33(40)27-10-8-26(9-11-27)24-38-20-15-29(16-21-38)39-18-3-2-4-19-39/h5-13,22-23,29H,2-4,14-21,24H2,1H3,(H,36,41)(H,37,40).
What are the key properties of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide has a molecular weight of 633.63 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 147969653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).