N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide

C27H47N3O6 — CID 59378550

IUPACN-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)COCC(CC)(COCC(C)NC(=O)C(=C)C)COCC(C)NC(=O)C(=C)C
InChIInChI=1S/C27H47N3O6/c1-11-27(15-34-12-21(8)28-24(31)18(2)3,16-35-13-22(9)29-25(32)19(4)5)17-36-14-23(10)30-26(33)20(6)7/h21-23H,2,4,6,11-17H2,1,3,5,7-10H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyVPUUBKAOUWMSRU-UHFFFAOYSA-N
MW509.69 g/mol
LogP2.67
Rot. Bonds19

About N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide

N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide (PubChem CID 59378550) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide
PubChem CID59378550
Molecular FormulaC27H47N3O6
Molecular Weight509.69 g/mol
Exact Mass509.35
IUPAC NameN-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)COCC(CC)(COCC(C)NC(=O)C(=C)C)COCC(C)NC(=O)C(=C)C
InChIInChI=1S/C27H47N3O6/c1-11-27(15-34-12-21(8)28-24(31)18(2)3,16-35-13-22(9)29-25(32)19(4)5)17-36-14-23(10)30-26(33)20(6)7/h21-23H,2,4,6,11-17H2,1,3,5,7-10H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyVPUUBKAOUWMSRU-UHFFFAOYSA-N
XLogP2.67
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide (CID 59378550) is N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)COCC(CC)(COCC(C)NC(=O)C(=C)C)COCC(C)NC(=O)C(=C)C.
What is the InChIKey of N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide?
The InChIKey is VPUUBKAOUWMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O6/c1-11-27(15-34-12-21(8)28-24(31)18(2)3,16-35-13-22(9)29-25(32)19(4)5)17-36-14-23(10)30-26(33)20(6)7/h21-23H,2,4,6,11-17H2,1,3,5,7-10H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide?
N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide has a molecular weight of 509.69 g/mol, XLogP of 2.67, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-bis[2-(2-methylprop-2-enoylamino)propoxymethyl]butoxy]propan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 59378550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).