[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid

C22H28N4O3 — CID 174220120

IUPAC[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
SMILESCN1CCN(C(=O)[C@@H](Cc2ccc(NCc3ccccc3)cc2)NC(=O)O)CC1
InChIInChI=1S/C22H28N4O3/c1-25-11-13-26(14-12-25)21(27)20(24-22(28)29)15-17-7-9-19(10-8-17)23-16-18-5-3-2-4-6-18/h2-10,20,23-24H,11-16H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyPGGQOHYRXRKLHZ-HXUWFJFHSA-N
MW396.49 g/mol
LogP2.25
Rot. Bonds7

About [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid

[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 174220120) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
PubChem CID174220120
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
SMILESCN1CCN(C(=O)[C@@H](Cc2ccc(NCc3ccccc3)cc2)NC(=O)O)CC1
InChIInChI=1S/C22H28N4O3/c1-25-11-13-26(14-12-25)21(27)20(24-22(28)29)15-17-7-9-19(10-8-17)23-16-18-5-3-2-4-6-18/h2-10,20,23-24H,11-16H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeyPGGQOHYRXRKLHZ-HXUWFJFHSA-N
XLogP2.25
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 1149397
tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
CID 154618085
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 90230348
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
5-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 93143742
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 56572676
N-[1-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55564516

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid (CID 174220120) is [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid is CN1CCN(C(=O)[C@@H](Cc2ccc(NCc3ccccc3)cc2)NC(=O)O)CC1.
What is the InChIKey of [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is PGGQOHYRXRKLHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-11-13-26(14-12-25)21(27)20(24-22(28)29)15-17-7-9-19(10-8-17)23-16-18-5-3-2-4-6-18/h2-10,20,23-24H,11-16H2,1H3,(H,28,29)/t20-/m1/s1.
What are the key properties of [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid?
[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 396.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 174220120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).