N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide

C26H35N3O4 — CID 59840877

IUPACN-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)CN(C=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-21(2)17-23(18-29(20-30)33-19-22-7-5-4-6-8-22)26(31)28-15-13-27(14-16-28)24-9-11-25(32-3)12-10-24/h4-12,20-21,23H,13-19H2,1-3H3/t23-/m0/s1
InChIKeyIYNADTDRTWJVAB-QHCPKHFHSA-N
MW453.58 g/mol
LogP3.60
Rot. Bonds11

About N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide

N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide (PubChem CID 59840877) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide
PubChem CID59840877
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)CN(C=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-21(2)17-23(18-29(20-30)33-19-22-7-5-4-6-8-22)26(31)28-15-13-27(14-16-28)24-9-11-25(32-3)12-10-24/h4-12,20-21,23H,13-19H2,1-3H3/t23-/m0/s1
InChIKeyIYNADTDRTWJVAB-QHCPKHFHSA-N
XLogP3.60
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one
CID 73316785
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
N-hydroxy-N-[(2R)-4-methyl-2-[4-(4-phenylphenyl)piperazine-1-carbonyl]pentyl]formamide
CID 87233721
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55589558

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide (CID 59840877) is N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide is COc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)CN(C=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide?
The InChIKey is IYNADTDRTWJVAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-21(2)17-23(18-29(20-30)33-19-22-7-5-4-6-8-22)26(31)28-15-13-27(14-16-28)24-9-11-25(32-3)12-10-24/h4-12,20-21,23H,13-19H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide?
N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide has a molecular weight of 453.58 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 59840877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).