N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide

C20H34N4O3 — CID 58422255

IUPACN-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CNC(=O)C(=C)C)(CNC(=O)C(=C)C)NC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-13(2)16(25)21-10-20(24-19(7,8)9,11-22-17(26)14(3)4)12-23-18(27)15(5)6/h24H,1,3,5,10-12H2,2,4,6-9H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeySSVVOPNOYCIMQT-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.19
Rot. Bonds10

About N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide

N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide (PubChem CID 58422255) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide
PubChem CID58422255
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CNC(=O)C(=C)C)(CNC(=O)C(=C)C)NC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-13(2)16(25)21-10-20(24-19(7,8)9,11-22-17(26)14(3)4)12-23-18(27)15(5)6/h24H,1,3,5,10-12H2,2,4,6-9H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeySSVVOPNOYCIMQT-UHFFFAOYSA-N
XLogP1.19
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 159640819
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylprop-2-enamide
CID 3018570
N-(2,2-dimethylhexyl)-2-methylprop-2-enamide
CID 129167634
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
CID 87115726
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
2-methyl-N-[2-[(2-methylprop-2-enoylamino)methyl]-3-(propan-2-ylamino)propyl]prop-2-enamide
CID 89088591
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide (CID 58422255) is N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCC(CNC(=O)C(=C)C)(CNC(=O)C(=C)C)NC(C)(C)C.
What is the InChIKey of N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide?
The InChIKey is SSVVOPNOYCIMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-13(2)16(25)21-10-20(24-19(7,8)9,11-22-17(26)14(3)4)12-23-18(27)15(5)6/h24H,1,3,5,10-12H2,2,4,6-9H3,(H,21,25)(H,22,26)(H,23,27).
What are the key properties of N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide?
N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 58422255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).