(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

C21H27N4O2+ — CID 9250301

IUPAC(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c1-17(20(26)23-21(27)22-16-18-8-4-2-5-9-18)24-12-14-25(15-13-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H2,22,23,26,27)/p+1/t17-/m0/s1
InChIKeyORBDQBJPAMRENH-KRWDZBQOSA-O
MW367.47 g/mol
LogP0.81
Rot. Bonds5

About (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9250301) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
PubChem CID9250301
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2/c1-17(20(26)23-21(27)22-16-18-8-4-2-5-9-18)24-12-14-25(15-13-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H2,22,23,26,27)/p+1/t17-/m0/s1
InChIKeyORBDQBJPAMRENH-KRWDZBQOSA-O
XLogP0.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9442798
(2R)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250304
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2S)-N-(benzylcarbamoyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250096
N-(benzylcarbamoyl)-2-methylsulfanylpropanamide
CID 47263081
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9276554
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (CID 9250301) is (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is ORBDQBJPAMRENH-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H26N4O2/c1-17(20(26)23-21(27)22-16-18-8-4-2-5-9-18)24-12-14-25(15-13-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H2,22,23,26,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9250301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).