2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine

C25H35ClN6O — CID 11271371

IUPAC2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CCN1CCc1ccccc1
InChIInChI=1S/C25H35ClN6O/c26-21-10-8-20(9-11-21)17-23(27)24(33)32-16-15-31(14-12-19-5-2-1-3-6-19)22(18-32)7-4-13-30-25(28)29/h1-3,5-6,8-11,22-23H,4,7,12-18,27H2,(H4,28,29,30)/t22-,23+/m0/s1
InChIKeyDVGNOCVIGJEVKL-XZOQPEGZSA-N
MW471.05 g/mol
LogP2.02
Rot. Bonds10

About 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine

2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine (PubChem CID 11271371) has the molecular formula C25H35ClN6O and a molecular weight of 471.05 g/mol. Its IUPAC name is 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine
PubChem CID11271371
Molecular FormulaC25H35ClN6O
Molecular Weight471.05 g/mol
Exact Mass470.26
IUPAC Name2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CCN1CCc1ccccc1
InChIInChI=1S/C25H35ClN6O/c26-21-10-8-20(9-11-21)17-23(27)24(33)32-16-15-31(14-12-19-5-2-1-3-6-19)22(18-32)7-4-13-30-25(28)29/h1-3,5-6,8-11,22-23H,4,7,12-18,27H2,(H4,28,29,30)/t22-,23+/m0/s1
InChIKeyDVGNOCVIGJEVKL-XZOQPEGZSA-N
XLogP2.02
TPSA113.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 11455369
2-[3-[(2S,5R)-1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine;methane
CID 158887508
2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 142966122
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
2-amino-1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 119880268
2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
CID 57144466
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine (CID 11271371) is 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CCN1CCc1ccccc1.
What is the InChIKey of 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine?
The InChIKey is DVGNOCVIGJEVKL-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H35ClN6O/c26-21-10-8-20(9-11-21)17-23(27)24(33)32-16-15-31(14-12-19-5-2-1-3-6-19)22(18-32)7-4-13-30-25(28)29/h1-3,5-6,8-11,22-23H,4,7,12-18,27H2,(H4,28,29,30)/t22-,23+/m0/s1.
What are the key properties of 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine?
2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 471.05 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 11271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).