CID 173387135

C20H22ClN3O5 — CID 173387135

IUPAC—
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C20H21N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12,22H,3-4,21H2,1-2H3;(H,2,3,4,5)
InChIKeyONACPUBUIKICIL-UHFFFAOYSA-N
MW419.87 g/mol
LogP0.99
Rot. Bonds3

About CID 173387135

CID 173387135 (PubChem CID 173387135) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol.

Molecular Properties

Compound NameCID 173387135
PubChem CID173387135
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name—
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C20H21N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12,22H,3-4,21H2,1-2H3;(H,2,3,4,5)
InChIKeyONACPUBUIKICIL-UHFFFAOYSA-N
XLogP0.99
TPSA139.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 173387135 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,5-triethyl-12H-benzo[a]phenoxazin-9-amine
CID 70022244
9-N,9-N-diethyl-5-N-pyridin-4-yl-12H-benzo[a]phenoxazine-5,9-diamine
CID 71534306
1-N,1-N-dibutyl-7-N,7-N-diethyl-10H-phenoxazine-1,7-diamine
CID 86626952
3-N,3-N,7-N,7-N-tetraphenyl-10H-phenoxazine-3,7-diamine
CID 118518276
N,N-diethyl-10H-phenothiazin-3-amine
CID 68755312
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine
CID 67403241
CID 69284773
CID 69284773
3-N,3-N,6-N,6-N-tetraethyl-9-phenyl-9,10-dihydroacridine-3,6-diamine
CID 19825834
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
acridin-9-yl-[3,7-bis(diethylamino)phenoxazin-10-yl]methanone
CID 87780768

Frequently Asked Questions

What is the IUPAC name of CID 173387135?
The IUPAC name of CID 173387135 (CID 173387135) is not available.
What is the SMILES notation for CID 173387135?
The canonical SMILES for CID 173387135 is CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173387135?
The InChIKey is ONACPUBUIKICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12,22H,3-4,21H2,1-2H3;(H,2,3,4,5).
What are the key properties of CID 173387135?
CID 173387135 has a molecular weight of 419.87 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173387135 is sourced from PubChem (CID 173387135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).