CID 156826779

C17H25BN3O4 — CID 156826779

IUPAC—
SMILES[BH]c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H25BN3O4/c18-15-3-1-14(2-4-15)11-19-5-7-20(12-16(22)23)9-10-21(8-6-19)13-17(24)25/h1-4,18H,5-13H2,(H,22,23)(H,24,25)
InChIKeyXWHMAQZNFVIXJL-UHFFFAOYSA-N
MW346.22 g/mol
LogP-1.20
Rot. Bonds6

About CID 156826779

CID 156826779 (PubChem CID 156826779) has the molecular formula C17H25BN3O4 and a molecular weight of 346.22 g/mol.

Molecular Properties

Compound NameCID 156826779
PubChem CID156826779
Molecular FormulaC17H25BN3O4
Molecular Weight346.22 g/mol
Exact Mass346.19
IUPAC Name—
SMILES[BH]c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C17H25BN3O4/c18-15-3-1-14(2-4-15)11-19-5-7-20(12-16(22)23)9-10-21(8-6-19)13-17(24)25/h1-4,18H,5-13H2,(H,22,23)(H,24,25)
InChIKeyXWHMAQZNFVIXJL-UHFFFAOYSA-N
XLogP-1.20
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 176864130
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
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2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 156826779?
The IUPAC name of CID 156826779 (CID 156826779) is not available.
What is the SMILES notation for CID 156826779?
The canonical SMILES for CID 156826779 is [BH]c1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of CID 156826779?
The InChIKey is XWHMAQZNFVIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN3O4/c18-15-3-1-14(2-4-15)11-19-5-7-20(12-16(22)23)9-10-21(8-6-19)13-17(24)25/h1-4,18H,5-13H2,(H,22,23)(H,24,25).
What are the key properties of CID 156826779?
CID 156826779 has a molecular weight of 346.22 g/mol, XLogP of -1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156826779 is sourced from PubChem (CID 156826779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).