CID 156874754

C9H16BN3O3 — CID 156874754

IUPAC—
SMILES[B]CC(=O)N(CCNC(=O)CN)CC(C)=O
InChIInChI=1S/C9H16BN3O3/c1-7(14)6-13(9(16)4-10)3-2-12-8(15)5-11/h2-6,11H2,1H3,(H,12,15)
InChIKeyALMXIXIVMOGDRR-UHFFFAOYSA-N
MW225.06 g/mol
LogP-1.93
Rot. Bonds7

About CID 156874754

CID 156874754 (PubChem CID 156874754) has the molecular formula C9H16BN3O3 and a molecular weight of 225.06 g/mol.

Molecular Properties

Compound NameCID 156874754
PubChem CID156874754
Molecular FormulaC9H16BN3O3
Molecular Weight225.06 g/mol
Exact Mass225.13
IUPAC Name—
SMILES[B]CC(=O)N(CCNC(=O)CN)CC(C)=O
InChIInChI=1S/C9H16BN3O3/c1-7(14)6-13(9(16)4-10)3-2-12-8(15)5-11/h2-6,11H2,1H3,(H,12,15)
InChIKeyALMXIXIVMOGDRR-UHFFFAOYSA-N
XLogP-1.93
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59872885
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2-amino-N-[2-(dimethylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
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2-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]acetamide
CID 62059016
N-(2-aminoethyl)-N-(2-oxopropyl)butanamide
CID 23592986
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
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CID 119861226
2-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxyethyl)amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 156874754?
The IUPAC name of CID 156874754 (CID 156874754) is not available.
What is the SMILES notation for CID 156874754?
The canonical SMILES for CID 156874754 is [B]CC(=O)N(CCNC(=O)CN)CC(C)=O.
What is the InChIKey of CID 156874754?
The InChIKey is ALMXIXIVMOGDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN3O3/c1-7(14)6-13(9(16)4-10)3-2-12-8(15)5-11/h2-6,11H2,1H3,(H,12,15).
What are the key properties of CID 156874754?
CID 156874754 has a molecular weight of 225.06 g/mol, XLogP of -1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156874754 is sourced from PubChem (CID 156874754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).