N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide

C26H35N5O3 — CID 88582948

IUPACN'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
SMILESCOc1ccc(N2CCN(C(=O)C/C(N)=N/N)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H35N5O3/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)30-13-14-31(26(32)17-25(27)29-28)21(18-30)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,28H2,1H3,(H2,27,29)/t21-/m0/s1
InChIKeyRWZFUUPQWTUOBD-NRFANRHFSA-N
MW465.60 g/mol
LogP2.90
Rot. Bonds8

About N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide

N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide (PubChem CID 88582948) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide.

Molecular Properties

Compound NameN'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
PubChem CID88582948
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC NameN'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide
SMILESCOc1ccc(N2CCN(C(=O)C/C(N)=N/N)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H35N5O3/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)30-13-14-31(26(32)17-25(27)29-28)21(18-30)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,28H2,1H3,(H2,27,29)/t21-/m0/s1
InChIKeyRWZFUUPQWTUOBD-NRFANRHFSA-N
XLogP2.90
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 58188948
methyl 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 66826508
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
CID 66826817
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
CID 58189217
1-[2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 66826219

Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide?
The IUPAC name of N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide (CID 88582948) is N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide.
What is the SMILES notation for N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide?
The canonical SMILES for N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide is COc1ccc(N2CCN(C(=O)C/C(N)=N/N)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide?
The InChIKey is RWZFUUPQWTUOBD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-33-23-12-11-20(16-24(23)34-22-9-5-6-10-22)30-13-14-31(26(32)17-25(27)29-28)21(18-30)15-19-7-3-2-4-8-19/h2-4,7-8,11-12,16,21-22H,5-6,9-10,13-15,17-18,28H2,1H3,(H2,27,29)/t21-/m0/s1.
What are the key properties of N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide?
N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide has a molecular weight of 465.60 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanimidamide is sourced from PubChem (CID 88582948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).