CID 89394608

C18H25BN2O4 — CID 89394608

IUPAC—
SMILES[B]OCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1
InChIInChI=1S/C18H25BN2O4/c1-23-15-5-3-14(4-6-15)9-21-12-18(25-16(21)22)8-2-7-17(10-18,11-20)13-24-19/h3-6H,2,7-13,20H2,1H3
InChIKeyQTVTTXKFQKWXQJ-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.01
Rot. Bonds6

About CID 89394608

CID 89394608 (PubChem CID 89394608) has the molecular formula C18H25BN2O4 and a molecular weight of 344.22 g/mol.

Molecular Properties

Compound NameCID 89394608
PubChem CID89394608
Molecular FormulaC18H25BN2O4
Molecular Weight344.22 g/mol
Exact Mass344.19
IUPAC Name—
SMILES[B]OCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1
InChIInChI=1S/C18H25BN2O4/c1-23-15-5-3-14(4-6-15)9-21-12-18(25-16(21)22)8-2-7-17(10-18,11-20)13-24-19/h3-6H,2,7-13,20H2,1H3
InChIKeyQTVTTXKFQKWXQJ-UHFFFAOYSA-N
XLogP2.01
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(aminomethyl)-7-(butoxymethyl)-3-[(4-methoxyphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 78032320
[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate
CID 89389464
3-[(4-methoxyphenyl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 115067319
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
7-(aminomethyl)-3-(2,2-dimethylpropyl)-7-ethyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 71116057
[1-[(4-methoxyphenoxy)methyl]cyclobutyl]methanamine
CID 84686797
3-[[4-[2-(methoxymethyl)phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24983792
3-benzyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 77058995
5-(aminomethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 82023092
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
[1-[(4-methoxyphenoxy)methyl]cyclopentyl]methanamine
CID 94686563

Frequently Asked Questions

What is the IUPAC name of CID 89394608?
The IUPAC name of CID 89394608 (CID 89394608) is not available.
What is the SMILES notation for CID 89394608?
The canonical SMILES for CID 89394608 is [B]OCC1(CN)CCCC2(CN(Cc3ccc(OC)cc3)C(=O)O2)C1.
What is the InChIKey of CID 89394608?
The InChIKey is QTVTTXKFQKWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4/c1-23-15-5-3-14(4-6-15)9-21-12-18(25-16(21)22)8-2-7-17(10-18,11-20)13-24-19/h3-6H,2,7-13,20H2,1H3.
What are the key properties of CID 89394608?
CID 89394608 has a molecular weight of 344.22 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89394608 is sourced from PubChem (CID 89394608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).