CID 88579615

C16H24BN3O2 — CID 88579615

IUPAC—
SMILES[B]NCCNC1(C(=O)OC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H24BN3O2/c1-22-15(21)16(18-9-10-19-17)7-11-20(12-8-16)13-14-5-3-2-4-6-14/h2-6,18-19H,7-13H2,1H3
InChIKeyVLTQODYOMWSVDK-UHFFFAOYSA-N
MW301.20 g/mol
LogP0.46
Rot. Bonds7

About CID 88579615

CID 88579615 (PubChem CID 88579615) has the molecular formula C16H24BN3O2 and a molecular weight of 301.20 g/mol.

Molecular Properties

Compound NameCID 88579615
PubChem CID88579615
Molecular FormulaC16H24BN3O2
Molecular Weight301.20 g/mol
Exact Mass301.20
IUPAC Name—
SMILES[B]NCCNC1(C(=O)OC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H24BN3O2/c1-22-15(21)16(18-9-10-19-17)7-11-20(12-8-16)13-14-5-3-2-4-6-14/h2-6,18-19H,7-13H2,1H3
InChIKeyVLTQODYOMWSVDK-UHFFFAOYSA-N
XLogP0.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
CID 171395102
methyl 4-(benzylamino)-1-propylpiperidine-4-carboxylate
CID 60992679
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
CID 113225276
1-benzyl-4-(2-methylpropylamino)piperidine-4-carboxamide
CID 60995368
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
1-benzyl-4-methylpiperidin-4-ol
CID 10845913

Frequently Asked Questions

What is the IUPAC name of CID 88579615?
The IUPAC name of CID 88579615 (CID 88579615) is not available.
What is the SMILES notation for CID 88579615?
The canonical SMILES for CID 88579615 is [B]NCCNC1(C(=O)OC)CCN(Cc2ccccc2)CC1.
What is the InChIKey of CID 88579615?
The InChIKey is VLTQODYOMWSVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O2/c1-22-15(21)16(18-9-10-19-17)7-11-20(12-8-16)13-14-5-3-2-4-6-14/h2-6,18-19H,7-13H2,1H3.
What are the key properties of CID 88579615?
CID 88579615 has a molecular weight of 301.20 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88579615 is sourced from PubChem (CID 88579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).