N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide

C19H32N2O2 — CID 170053117

IUPACN-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide
SMILESC=CCN(C/C=C/CN(CC(C)C)C(=O)C(=C)C)C(O)C(=C)C
InChIInChI=1S/C19H32N2O2/c1-8-11-20(18(22)16(4)5)12-9-10-13-21(14-15(2)3)19(23)17(6)7/h8-10,15,18,22H,1,4,6,11-14H2,2-3,5,7H3/b10-9+
InChIKeyBGSAOBXVHPNJON-MDZDMXLPSA-N
MW320.48 g/mol
LogP2.99
Rot. Bonds11

About N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide

N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide (PubChem CID 170053117) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide
PubChem CID170053117
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC NameN-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide
SMILESC=CCN(C/C=C/CN(CC(C)C)C(=O)C(=C)C)C(O)C(=C)C
InChIInChI=1S/C19H32N2O2/c1-8-11-20(18(22)16(4)5)12-9-10-13-21(14-15(2)3)19(23)17(6)7/h8-10,15,18,22H,1,4,6,11-14H2,2-3,5,7H3/b10-9+
InChIKeyBGSAOBXVHPNJON-MDZDMXLPSA-N
XLogP2.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(E)-4-[2-oxopropanoyl(prop-2-enyl)amino]but-2-enyl]-N-prop-2-enylprop-2-enamide
CID 155454680
N-[2-(dimethylamino)ethyl]-2-methyl-N-prop-2-enylprop-2-enamide
CID 135128686
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275630
1-[bis(prop-2-enyl)amino]prop-2-enyl 2-methylprop-2-enoate
CID 87118360
N,N,N',N'-tetrakis(2-methylpropyl)oxamide
CID 4523531
N-(8-hydroxyoctyl)-2-methyl-N-prop-2-enylprop-2-enamide
CID 135128662
N,N-bis(2-methylpropyl)-2-oxopropanamide
CID 10910517
2-[[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276660
N-[1-[bis(prop-2-enyl)amino]prop-2-enyl]-2-methylprop-2-enamide
CID 87118442
N-butyl-N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 174975704
N-(2-hydroxypropyl)-2-methylprop-2-enehydrazide
CID 174628871
2-[bis(prop-2-enyl)amino]propanamide
CID 82040435

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide (CID 170053117) is N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide is C=CCN(C/C=C/CN(CC(C)C)C(=O)C(=C)C)C(O)C(=C)C.
What is the InChIKey of N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is BGSAOBXVHPNJON-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-8-11-20(18(22)16(4)5)12-9-10-13-21(14-15(2)3)19(23)17(6)7/h8-10,15,18,22H,1,4,6,11-14H2,2-3,5,7H3/b10-9+.
What are the key properties of N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide?
N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 320.48 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(1-hydroxy-2-methylprop-2-enyl)-prop-2-enylamino]but-2-enyl]-2-methyl-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 170053117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).