CID 144647429

C15H22BN2O3 — CID 144647429

IUPAC—
SMILESC=C/C=C\C(=C/C)C(=O)NCCNC(=O)CC[B]C(C)=O
InChIInChI=1S/C15H22BN2O3/c1-4-6-7-13(5-2)15(21)18-11-10-17-14(20)8-9-16-12(3)19/h4-7H,1,8-11H2,2-3H3,(H,17,20)(H,18,21)/b7-6-,13-5+
InChIKeyGGXFMYCFKQWFGA-ZQNRWWJISA-N
MW289.16 g/mol
LogP0.97
Rot. Bonds10

About CID 144647429

CID 144647429 (PubChem CID 144647429) has the molecular formula C15H22BN2O3 and a molecular weight of 289.16 g/mol.

Molecular Properties

Compound NameCID 144647429
PubChem CID144647429
Molecular FormulaC15H22BN2O3
Molecular Weight289.16 g/mol
Exact Mass289.17
IUPAC Name—
SMILESC=C/C=C\C(=C/C)C(=O)NCCNC(=O)CC[B]C(C)=O
InChIInChI=1S/C15H22BN2O3/c1-4-6-7-13(5-2)15(21)18-11-10-17-14(20)8-9-16-12(3)19/h4-7H,1,8-11H2,2-3H3,(H,17,20)(H,18,21)/b7-6-,13-5+
InChIKeyGGXFMYCFKQWFGA-ZQNRWWJISA-N
XLogP0.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
CID 142835639
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]acetamide
CID 122535321
(2E)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 146639818
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]butanamide
CID 167457562
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
(2E,3Z)-N-[3-[(4Z,6Z)-3,8-dimethylidene-2,9-dihydroazonin-1-yl]-2-hydroxypropyl]-2-ethylidenehexa-3,5-dienamide
CID 130320482
N-[2-(3-chloropropanoylamino)ethyl]pentanamide
CID 108573823
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798

Frequently Asked Questions

What is the IUPAC name of CID 144647429?
The IUPAC name of CID 144647429 (CID 144647429) is not available.
What is the SMILES notation for CID 144647429?
The canonical SMILES for CID 144647429 is C=C/C=C\C(=C/C)C(=O)NCCNC(=O)CC[B]C(C)=O.
What is the InChIKey of CID 144647429?
The InChIKey is GGXFMYCFKQWFGA-ZQNRWWJISA-N. The full InChI is InChI=1S/C15H22BN2O3/c1-4-6-7-13(5-2)15(21)18-11-10-17-14(20)8-9-16-12(3)19/h4-7H,1,8-11H2,2-3H3,(H,17,20)(H,18,21)/b7-6-,13-5+.
What are the key properties of CID 144647429?
CID 144647429 has a molecular weight of 289.16 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144647429 is sourced from PubChem (CID 144647429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).