BZFVYUXHFYVLKE-UHFFFAOYSA-N

C20H23N5O — CID 118159455

IUPAC2-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methylamino]ethanol
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CNCCO)c1
InChIInChI=1S/C20H23N5O/c1-14-10-19-18(6-7-20-23-22-15(2)25(19)20)24(14)13-17-5-3-4-16(11-17)12-21-8-9-26/h3-7,10-11,21,26H,8-9,12-13H2,1-2H3
InChIKeyBZFVYUXHFYVLKE-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.43
Rot. Bonds6

About BZFVYUXHFYVLKE-UHFFFAOYSA-N

BZFVYUXHFYVLKE-UHFFFAOYSA-N (PubChem CID 118159455) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound NameBZFVYUXHFYVLKE-UHFFFAOYSA-N
PubChem CID118159455
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methylamino]ethanol
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CNCCO)c1
InChIInChI=1S/C20H23N5O/c1-14-10-19-18(6-7-20-23-22-15(2)25(19)20)24(14)13-17-5-3-4-16(11-17)12-21-8-9-26/h3-7,10-11,21,26H,8-9,12-13H2,1-2H3
InChIKeyBZFVYUXHFYVLKE-UHFFFAOYSA-N
XLogP2.43
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of BZFVYUXHFYVLKE-UHFFFAOYSA-N?
The IUPAC name of BZFVYUXHFYVLKE-UHFFFAOYSA-N (CID 118159455) is 2-[[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methylamino]ethanol.
What is the SMILES notation for BZFVYUXHFYVLKE-UHFFFAOYSA-N?
The canonical SMILES for BZFVYUXHFYVLKE-UHFFFAOYSA-N is Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CNCCO)c1.
What is the InChIKey of BZFVYUXHFYVLKE-UHFFFAOYSA-N?
The InChIKey is BZFVYUXHFYVLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-10-19-18(6-7-20-23-22-15(2)25(19)20)24(14)13-17-5-3-4-16(11-17)12-21-8-9-26/h3-7,10-11,21,26H,8-9,12-13H2,1-2H3.
What are the key properties of BZFVYUXHFYVLKE-UHFFFAOYSA-N?
BZFVYUXHFYVLKE-UHFFFAOYSA-N has a molecular weight of 349.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for BZFVYUXHFYVLKE-UHFFFAOYSA-N is sourced from PubChem (CID 118159455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).