(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide

C27H32N4O2 — CID 25439831

IUPAC(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c1-21(27(33)28-25-13-12-23-10-6-7-11-24(23)18-25)29(2)20-26(32)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyYNGYDJMILVAQBA-NRFANRHFSA-N
MW444.58 g/mol
LogP3.44
Rot. Bonds7

About (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide

(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide (PubChem CID 25439831) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
PubChem CID25439831
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2/c1-21(27(33)28-25-13-12-23-10-6-7-11-24(23)18-25)29(2)20-26(32)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyYNGYDJMILVAQBA-NRFANRHFSA-N
XLogP3.44
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide
CID 31349604
4-[[(2S)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide
CID 31349609
2-[3-hydroxybutyl(methyl)amino]-N-naphthalen-2-ylpropanamide
CID 111496932
(2R)-2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
CID 2572986
2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
CID 119912970
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
CID 8767426
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 27671411
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-naphthalen-2-ylpropanamide
CID 46801974
(2R)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8711659
(2S)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8711661
N-(1-benzylpiperidin-4-yl)-2-(naphthalen-2-ylamino)propanamide
CID 167756872
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-naphthalen-2-ylpropanamide
CID 75369026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide (CID 25439831) is (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide is C[C@@H](C(=O)Nc1ccc2ccccc2c1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide?
The InChIKey is YNGYDJMILVAQBA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-21(27(33)28-25-13-12-23-10-6-7-11-24(23)18-25)29(2)20-26(32)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,28,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide?
(2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide has a molecular weight of 444.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 25439831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).