2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

C23H29BrN4O2 — CID 508909

IUPAC2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(Br)ccc3N)CC2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-16-2-4-18(5-3-16)15-28-10-8-17(9-11-28)13-26-22(29)14-27-23(30)20-12-19(24)6-7-21(20)25/h2-7,12,17H,8-11,13-15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyDBVKRINAMDARFF-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.10
Rot. Bonds7

About 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide (PubChem CID 508909) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
PubChem CID508909
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(Br)ccc3N)CC2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-16-2-4-18(5-3-16)15-28-10-8-17(9-11-28)13-26-22(29)14-27-23(30)20-12-19(24)6-7-21(20)25/h2-7,12,17H,8-11,13-15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyDBVKRINAMDARFF-UHFFFAOYSA-N
XLogP3.10
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
CID 18426226
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
CID 18426149
6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 22262585
6-amino-5-chloro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;1-(bromomethyl)-4-methylbenzene
CID 70038123
2-amino-5-bromo-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106137131
4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470552
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
N-[[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]methyl]acetamide
CID 102736730
2-amino-N-[(1-ethylpiperidin-4-yl)methyl]-5-hydroxybenzamide
CID 107075001
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 16895737

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide (CID 508909) is 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide is Cc1ccc(CN2CCC(CNC(=O)CNC(=O)c3cc(Br)ccc3N)CC2)cc1.
What is the InChIKey of 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is DBVKRINAMDARFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-16-2-4-18(5-3-16)15-28-10-8-17(9-11-28)13-26-22(29)14-27-23(30)20-12-19(24)6-7-21(20)25/h2-7,12,17H,8-11,13-15,25H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide?
2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 473.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 508909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).