CID 163686697

C38H42BCl4N6O4 — CID 163686697

IUPAC—
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1=O.CN1CCNCC1=O.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B]
InChIInChI=1S/C19H20ClN3O2.C14H11Cl2NO.C5H10N2O.B.ClH/c1-22-10-11-23(13-18(22)24)12-14-2-8-17(9-3-14)21-19(25)15-4-6-16(20)7-5-15;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-3-2-6-4-5(7)8;;/h2-9H,10-13H2,1H3,(H,21,25);1-8H,9H2,(H,17,18);6H,2-4H2,1H3;;1H
InChIKeyKGJPVLCCQADISR-UHFFFAOYSA-N
MW799.42 g/mol
LogP6.29
Rot. Bonds7

About CID 163686697

CID 163686697 (PubChem CID 163686697) has the molecular formula C38H42BCl4N6O4 and a molecular weight of 799.42 g/mol.

Molecular Properties

Compound NameCID 163686697
PubChem CID163686697
Molecular FormulaC38H42BCl4N6O4
Molecular Weight799.42 g/mol
Exact Mass797.21
IUPAC Name—
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1=O.CN1CCNCC1=O.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B]
InChIInChI=1S/C19H20ClN3O2.C14H11Cl2NO.C5H10N2O.B.ClH/c1-22-10-11-23(13-18(22)24)12-14-2-8-17(9-3-14)21-19(25)15-4-6-16(20)7-5-15;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-3-2-6-4-5(7)8;;/h2-9H,10-13H2,1H3,(H,21,25);1-8H,9H2,(H,17,18);6H,2-4H2,1H3;;1H
InChIKeyKGJPVLCCQADISR-UHFFFAOYSA-N
XLogP6.29
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163686697 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

CID 163963196
CID 163963196
4-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzohydrazide
CID 64693334
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
CID 10071792
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
4-(4-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 108743738

Frequently Asked Questions

What is the IUPAC name of CID 163686697?
The IUPAC name of CID 163686697 (CID 163686697) is not available.
What is the SMILES notation for CID 163686697?
The canonical SMILES for CID 163686697 is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1=O.CN1CCNCC1=O.Cl.O=C(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.[B].
What is the InChIKey of CID 163686697?
The InChIKey is KGJPVLCCQADISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.C14H11Cl2NO.C5H10N2O.B.ClH/c1-22-10-11-23(13-18(22)24)12-14-2-8-17(9-3-14)21-19(25)15-4-6-16(20)7-5-15;15-9-10-1-7-13(8-2-10)17-14(18)11-3-5-12(16)6-4-11;1-7-3-2-6-4-5(7)8;;/h2-9H,10-13H2,1H3,(H,21,25);1-8H,9H2,(H,17,18);6H,2-4H2,1H3;;1H.
What are the key properties of CID 163686697?
CID 163686697 has a molecular weight of 799.42 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163686697 is sourced from PubChem (CID 163686697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).