N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide

C30H53N3O9 — CID 88891801

IUPACN-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCCCOCC(CC)(COCCCCOCNC(=O)C=C)COCCCCOCNC(=O)C=C
InChIInChI=1S/C30H53N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7H,1-3,8-26H2,4H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyJCDFRWHPWGBPPX-UHFFFAOYSA-N
MW599.77 g/mol
LogP2.60
Rot. Bonds31

About N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide

N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide (PubChem CID 88891801) has the molecular formula C30H53N3O9 and a molecular weight of 599.77 g/mol. Its IUPAC name is N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide
PubChem CID88891801
Molecular FormulaC30H53N3O9
Molecular Weight599.77 g/mol
Exact Mass599.38
IUPAC NameN-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCCCOCC(CC)(COCCCCOCNC(=O)C=C)COCCCCOCNC(=O)C=C
InChIInChI=1S/C30H53N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7H,1-3,8-26H2,4H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyJCDFRWHPWGBPPX-UHFFFAOYSA-N
XLogP2.60
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide?
The IUPAC name of N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide (CID 88891801) is N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide?
The canonical SMILES for N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide is C=CC(=O)NCOCCCCOCC(CC)(COCCCCOCNC(=O)C=C)COCCCCOCNC(=O)C=C.
What is the InChIKey of N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide?
The InChIKey is JCDFRWHPWGBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7H,1-3,8-26H2,4H3,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide?
N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide has a molecular weight of 599.77 g/mol, XLogP of 2.60, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,2-bis[4-[(prop-2-enoylamino)methoxy]butoxymethyl]butoxy]butoxymethyl]prop-2-enamide is sourced from PubChem (CID 88891801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).