N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide

C23H35N3O — CID 143822803

IUPACN'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide
SMILESC=CN/C(C=C)=N/CC[C@@H](C(C)=O)N(C)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H35N3O/c1-9-22(24-10-2)25-16-15-21(18(4)27)26(8)17(3)19-11-13-20(14-12-19)23(5,6)7/h9-14,17,21H,1-2,15-16H2,3-8H3,(H,24,25)/t17?,21-/m0/s1
InChIKeyDQUNJHONYMMLOK-LFABVHOISA-N
MW369.55 g/mol
LogP4.64
Rot. Bonds9

About N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide

N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide (PubChem CID 143822803) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide.

Molecular Properties

Compound NameN'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide
PubChem CID143822803
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC NameN'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide
SMILESC=CN/C(C=C)=N/CC[C@@H](C(C)=O)N(C)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H35N3O/c1-9-22(24-10-2)25-16-15-21(18(4)27)26(8)17(3)19-11-13-20(14-12-19)23(5,6)7/h9-14,17,21H,1-2,15-16H2,3-8H3,(H,24,25)/t17?,21-/m0/s1
InChIKeyDQUNJHONYMMLOK-LFABVHOISA-N
XLogP4.64
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-nitrosobutan-2-one
CID 143822694
(1R)-1-amino-1-[1-(4-tert-butylphenyl)ethyl-methylamino]propan-2-one
CID 143822735
(3S)-3-[[(1R)-1-(4-tert-butylphenyl)ethyl]-methylamino]hexane-2,5-dione;2-methylbuta-1,3-diene;prop-1-ene;1-propyl-4-(trifluoromethoxy)benzene
CID 143822757
(4Z)-N-[1-(4-tert-butylphenyl)ethyl]-3-methylidene-N-(2-oxopropyl)hepta-4,6-dienamide
CID 143822895
(2S)-2-amino-2-(4-tert-butylphenyl)-N,N-dimethylacetamide
CID 95180326
2-[acetyl(propan-2-yl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 63703523
1-(4-tert-butylphenyl)-4-(dimethylamino)-2-phenylpentan-1-one;prop-1-ene
CID 154665958
3-[bis(4-tert-butylphenyl)methyl]pentane-2,4-dione
CID 11838820
2-amino-2-(4-tert-butylphenyl)-N-methylacetamide
CID 83535922
(4-tert-butylphenyl)-(dimethylamino)methanol
CID 116909511
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide?
The IUPAC name of N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide (CID 143822803) is N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide.
What is the SMILES notation for N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide?
The canonical SMILES for N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide is C=CN/C(C=C)=N/CC[C@@H](C(C)=O)N(C)C(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide?
The InChIKey is DQUNJHONYMMLOK-LFABVHOISA-N. The full InChI is InChI=1S/C23H35N3O/c1-9-22(24-10-2)25-16-15-21(18(4)27)26(8)17(3)19-11-13-20(14-12-19)23(5,6)7/h9-14,17,21H,1-2,15-16H2,3-8H3,(H,24,25)/t17?,21-/m0/s1.
What are the key properties of N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide?
N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide has a molecular weight of 369.55 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-3-[1-(4-tert-butylphenyl)ethyl-methylamino]-4-oxopentyl]-N-ethenylprop-2-enimidamide is sourced from PubChem (CID 143822803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).