N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide

C23H32N4O2 — CID 146455382

IUPACN-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)CCN1CC(C)(C)O
InChIInChI=1S/C23H32N4O2/c1-17-14-26(12-13-27(17)16-23(2,3)29)15-18-8-10-19(11-9-18)22(28)25-21-7-5-4-6-20(21)24/h4-11,17,29H,12-16,24H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeySULJJZCIFANPQO-QGZVFWFLSA-N
MW396.54 g/mol
LogP2.80
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide (PubChem CID 146455382) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide
PubChem CID146455382
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide
SMILESC[C@@H]1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)CCN1CC(C)(C)O
InChIInChI=1S/C23H32N4O2/c1-17-14-26(12-13-27(17)16-23(2,3)29)15-18-8-10-19(11-9-18)22(28)25-21-7-5-4-6-20(21)24/h4-11,17,29H,12-16,24H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeySULJJZCIFANPQO-QGZVFWFLSA-N
XLogP2.80
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
CID 135181807
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 22668103
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
N-(2-aminophenyl)-4-[(3-methylindazol-2-yl)methyl]benzamide
CID 24990408
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118374041
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide (CID 146455382) is N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide is C[C@@H]1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)CCN1CC(C)(C)O.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide?
The InChIKey is SULJJZCIFANPQO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-14-26(12-13-27(17)16-23(2,3)29)15-18-8-10-19(11-9-18)22(28)25-21-7-5-4-6-20(21)24/h4-11,17,29H,12-16,24H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 146455382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).