N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide

C16H27N3O2 — CID 81353793

IUPACN'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
SMILESCOc1cccc([C@H](C)NCCCC(C)(C)/C(N)=N/O)c1
InChIInChI=1S/C16H27N3O2/c1-12(13-7-5-8-14(11-13)21-4)18-10-6-9-16(2,3)15(17)19-20/h5,7-8,11-12,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t12-/m0/s1
InChIKeyQRNATXTUUJLNGM-LBPRGKRZSA-N
MW293.41 g/mol
LogP2.90
Rot. Bonds8

About N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide

N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide (PubChem CID 81353793) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
PubChem CID81353793
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
SMILESCOc1cccc([C@H](C)NCCCC(C)(C)/C(N)=N/O)c1
InChIInChI=1S/C16H27N3O2/c1-12(13-7-5-8-14(11-13)21-4)18-10-6-9-16(2,3)15(17)19-20/h5,7-8,11-12,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t12-/m0/s1
InChIKeyQRNATXTUUJLNGM-LBPRGKRZSA-N
XLogP2.90
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.90
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
CID 81360398
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81376418
N'-hydroxy-5-(3-methoxyanilino)-2,2-dimethylpentanimidamide
CID 77063510
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanimidamide
CID 106711462
4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062034
N'-hydroxy-5-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpentanimidamide
CID 107853324
5-[1-(4-fluorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063738
N'-hydroxy-2,2-dimethyl-5-(3-propan-2-ylphenoxy)pentanimidamide
CID 77063290
N'-hydroxy-6-[(3-methoxyphenyl)methylamino]-2,2-dimethylhexanimidamide
CID 106711101
N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
CID 81373958
3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
CID 143275367
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide?
The IUPAC name of N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide (CID 81353793) is N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide.
What is the SMILES notation for N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide?
The canonical SMILES for N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide is COc1cccc([C@H](C)NCCCC(C)(C)/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide?
The InChIKey is QRNATXTUUJLNGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(13-7-5-8-14(11-13)21-4)18-10-6-9-16(2,3)15(17)19-20/h5,7-8,11-12,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t12-/m0/s1.
What are the key properties of N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide?
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide has a molecular weight of 293.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide is sourced from PubChem (CID 81353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).