N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide

C16H27N3O — CID 81360398

IUPACN'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
SMILESCc1cccc([C@@H](C)NCCCC(C)(C)/C(N)=N/O)c1
InChIInChI=1S/C16H27N3O/c1-12-7-5-8-14(11-12)13(2)18-10-6-9-16(3,4)15(17)19-20/h5,7-8,11,13,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t13-/m1/s1
InChIKeyVKDJWDPEIAQJNN-CYBMUJFWSA-N
MW277.41 g/mol
LogP3.20
Rot. Bonds7

About N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide

N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide (PubChem CID 81360398) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
PubChem CID81360398
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
SMILESCc1cccc([C@@H](C)NCCCC(C)(C)/C(N)=N/O)c1
InChIInChI=1S/C16H27N3O/c1-12-7-5-8-14(11-12)13(2)18-10-6-9-16(3,4)15(17)19-20/h5,7-8,11,13,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t13-/m1/s1
InChIKeyVKDJWDPEIAQJNN-CYBMUJFWSA-N
XLogP3.20
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanimidamide
CID 106711462
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81376418
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
CID 81353793
4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062034
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270
5-[1-(4-fluorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063738
5-[1-(4-chlorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064106
5-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81378246
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
6-[1-(furan-2-yl)ethylamino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711078

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide (CID 81360398) is N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide is Cc1cccc([C@@H](C)NCCCC(C)(C)/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide?
The InChIKey is VKDJWDPEIAQJNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12-7-5-8-14(11-12)13(2)18-10-6-9-16(3,4)15(17)19-20/h5,7-8,11,13,18,20H,6,9-10H2,1-4H3,(H2,17,19)/t13-/m1/s1.
What are the key properties of N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide?
N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide has a molecular weight of 277.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide is sourced from PubChem (CID 81360398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).