CID 89131600

C22H37BN2O2 — CID 89131600

IUPAC—
SMILES[B]C(CC)C/C(=C\C(=C)CCCOC)CN(C(=O)[C@@H]1CCCNC1)C1CC1
InChIInChI=1S/C22H37BN2O2/c1-4-20(23)14-18(13-17(2)7-6-12-27-3)16-25(21-9-10-21)22(26)19-8-5-11-24-15-19/h13,19-21,24H,2,4-12,14-16H2,1,3H3/b18-13+/t19-,20?/m1/s1
InChIKeyRAMOIFSSXOHXBE-SWOGIIJASA-N
MW372.36 g/mol
LogP3.64
Rot. Bonds12

About CID 89131600

CID 89131600 (PubChem CID 89131600) has the molecular formula C22H37BN2O2 and a molecular weight of 372.36 g/mol.

Molecular Properties

Compound NameCID 89131600
PubChem CID89131600
Molecular FormulaC22H37BN2O2
Molecular Weight372.36 g/mol
Exact Mass372.29
IUPAC Name—
SMILES[B]C(CC)C/C(=C\C(=C)CCCOC)CN(C(=O)[C@@H]1CCCNC1)C1CC1
InChIInChI=1S/C22H37BN2O2/c1-4-20(23)14-18(13-17(2)7-6-12-27-3)16-25(21-9-10-21)22(26)19-8-5-11-24-15-19/h13,19-21,24H,2,4-12,14-16H2,1,3H3/b18-13+/t19-,20?/m1/s1
InChIKeyRAMOIFSSXOHXBE-SWOGIIJASA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl-[(3R)-piperidine-3-carbonyl]amino]acetic acid
CID 81141373
(3R)-N-butan-2-yl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 81140494
(3S)-N-butan-2-yl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 81140319
(3R)-N-butyl-N-cyclopropylpiperidine-3-carboxamide
CID 81129307
(3R)-N-cyclopentyl-N-ethylpiperidine-3-carboxamide
CID 81123268
(3S)-N-cyclopentyl-N-ethylpiperidine-3-carboxamide
CID 81123267
(3S)-N-ethyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 81141076
(3R)-N-(2-methoxyethyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 103338846
3-[cyclopropyl-[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81141369
3-[cyclopropyl-[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 81141368
N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylsulfanylphenyl]methyl]piperidine-3-carboxamide
CID 143888515
(3S)-N-cyclopentyl-N-prop-2-enylpiperidine-3-carboxamide
CID 81128987

Frequently Asked Questions

What is the IUPAC name of CID 89131600?
The IUPAC name of CID 89131600 (CID 89131600) is not available.
What is the SMILES notation for CID 89131600?
The canonical SMILES for CID 89131600 is [B]C(CC)C/C(=C\C(=C)CCCOC)CN(C(=O)[C@@H]1CCCNC1)C1CC1.
What is the InChIKey of CID 89131600?
The InChIKey is RAMOIFSSXOHXBE-SWOGIIJASA-N. The full InChI is InChI=1S/C22H37BN2O2/c1-4-20(23)14-18(13-17(2)7-6-12-27-3)16-25(21-9-10-21)22(26)19-8-5-11-24-15-19/h13,19-21,24H,2,4-12,14-16H2,1,3H3/b18-13+/t19-,20?/m1/s1.
What are the key properties of CID 89131600?
CID 89131600 has a molecular weight of 372.36 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89131600 is sourced from PubChem (CID 89131600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).