ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate

C25H49N3O2 — CID 145405482

IUPACethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate
SMILESC=CCCCCCCCN(CCCCCCCC(=O)OCC)CCCN(N)/C=C\C
InChIInChI=1S/C25H49N3O2/c1-4-7-8-9-10-13-16-21-27(23-18-24-28(26)20-5-2)22-17-14-11-12-15-19-25(29)30-6-3/h4-5,20H,1,6-19,21-24,26H2,2-3H3/b20-5-
InChIKeyUANJOFGFHMLJAM-SDPNRITHSA-N
MW423.69 g/mol
LogP5.82
Rot. Bonds22

About ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate

ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate (PubChem CID 145405482) has the molecular formula C25H49N3O2 and a molecular weight of 423.69 g/mol. Its IUPAC name is ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate.

Molecular Properties

Compound Nameethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate
PubChem CID145405482
Molecular FormulaC25H49N3O2
Molecular Weight423.69 g/mol
Exact Mass423.38
IUPAC Nameethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate
SMILESC=CCCCCCCCN(CCCCCCCC(=O)OCC)CCCN(N)/C=C\C
InChIInChI=1S/C25H49N3O2/c1-4-7-8-9-10-13-16-21-27(23-18-24-28(26)20-5-2)22-17-14-11-12-15-19-25(29)30-6-3/h4-5,20H,1,6-19,21-24,26H2,2-3H3/b20-5-
InChIKeyUANJOFGFHMLJAM-SDPNRITHSA-N
XLogP5.82
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl hept-6-enoate
CID 560341
ethyl 7-[bis(prop-2-enyl)amino]heptanoate
CID 15467062
2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
CID 140814246
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 3-oxodec-9-enoate
CID 10036105
ethane;hexyl dec-9-enoate
CID 142461660
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
azane;2-methoxyethyl undec-10-enoate
CID 174560084
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
pentyl 4-[decyl-[5-[4-[5-[decyl(pent-4-enyl)amino]pentanoyl]piperazin-1-ium-1-ylidene]pentyl]amino]butanoate
CID 168924452
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate?
The IUPAC name of ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate (CID 145405482) is ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate.
What is the SMILES notation for ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate?
The canonical SMILES for ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate is C=CCCCCCCCN(CCCCCCCC(=O)OCC)CCCN(N)/C=C\C.
What is the InChIKey of ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate?
The InChIKey is UANJOFGFHMLJAM-SDPNRITHSA-N. The full InChI is InChI=1S/C25H49N3O2/c1-4-7-8-9-10-13-16-21-27(23-18-24-28(26)20-5-2)22-17-14-11-12-15-19-25(29)30-6-3/h4-5,20H,1,6-19,21-24,26H2,2-3H3/b20-5-.
What are the key properties of ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate?
ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate has a molecular weight of 423.69 g/mol, XLogP of 5.82, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-[amino-[(Z)-prop-1-enyl]amino]propyl-non-8-enylamino]octanoate is sourced from PubChem (CID 145405482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).