3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide

C27H30N4O3 — CID 167146550

IUPAC3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide
SMILESCONc1ccc(N2CCN(Cc3cccc(C(=O)NCC(=O)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-34-29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)20-21-6-5-9-23(18-21)27(33)28-19-26(32)22-7-3-2-4-8-22/h2-13,18,29H,14-17,19-20H2,1H3,(H,28,33)
InChIKeyQSFFVMQEVGFFIN-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.59
Rot. Bonds9

About 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide

3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide (PubChem CID 167146550) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide
PubChem CID167146550
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide
SMILESCONc1ccc(N2CCN(Cc3cccc(C(=O)NCC(=O)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-34-29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)20-21-6-5-9-23(18-21)27(33)28-19-26(32)22-7-3-2-4-8-22/h2-13,18,29H,14-17,19-20H2,1H3,(H,28,33)
InChIKeyQSFFVMQEVGFFIN-UHFFFAOYSA-N
XLogP3.59
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzamide
CID 83288344
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908
N-[2-(dimethylamino)ethyl]-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055599
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-(furan-2-ylmethyl)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055949
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide?
The IUPAC name of 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide (CID 167146550) is 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide.
What is the SMILES notation for 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide?
The canonical SMILES for 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide is CONc1ccc(N2CCN(Cc3cccc(C(=O)NCC(=O)c4ccccc4)c3)CC2)cc1.
What is the InChIKey of 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide?
The InChIKey is QSFFVMQEVGFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-34-29-24-10-12-25(13-11-24)31-16-14-30(15-17-31)20-21-6-5-9-23(18-21)27(33)28-19-26(32)22-7-3-2-4-8-22/h2-13,18,29H,14-17,19-20H2,1H3,(H,28,33).
What are the key properties of 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide?
3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(methoxyamino)phenyl]piperazin-1-yl]methyl]-N-phenacylbenzamide is sourced from PubChem (CID 167146550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).