2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane

C44H69Cl2N5O2 — CID 159417801

IUPAC2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane
SMILESC.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C(Cl)CCl.O=C1Cc2ccccc2N(C2CCN(C3CCCCCCC3)CC2)C1
InChIInChI=1S/C22H32N2O.C19H31N3.C2H2Cl2O.CH4/c25-21-16-18-8-6-7-11-22(18)24(17-21)20-12-14-23(15-13-20)19-9-4-2-1-3-5-10-19;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;3-1-2(4)5;/h6-8,11,19-20H,1-5,9-10,12-17H2;6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;1H2;1H4
InChIKeyLPJNYGAARYIBJY-UHFFFAOYSA-N
MW770.98 g/mol
LogP10.08
Rot. Bonds6

About 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane

2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane (PubChem CID 159417801) has the molecular formula C44H69Cl2N5O2 and a molecular weight of 770.98 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane
PubChem CID159417801
Molecular FormulaC44H69Cl2N5O2
Molecular Weight770.98 g/mol
Exact Mass769.48
IUPAC Name2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane
SMILESC.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C(Cl)CCl.O=C1Cc2ccccc2N(C2CCN(C3CCCCCCC3)CC2)C1
InChIInChI=1S/C22H32N2O.C19H31N3.C2H2Cl2O.CH4/c25-21-16-18-8-6-7-11-22(18)24(17-21)20-12-14-23(15-13-20)19-9-4-2-1-3-5-10-19;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;3-1-2(4)5;/h6-8,11,19-20H,1-5,9-10,12-17H2;6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;1H2;1H4
InChIKeyLPJNYGAARYIBJY-UHFFFAOYSA-N
XLogP10.08
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane?
The IUPAC name of 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane (CID 159417801) is 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane.
What is the SMILES notation for 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane?
The canonical SMILES for 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane is C.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C(Cl)CCl.O=C1Cc2ccccc2N(C2CCN(C3CCCCCCC3)CC2)C1.
What is the InChIKey of 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane?
The InChIKey is LPJNYGAARYIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.C19H31N3.C2H2Cl2O.CH4/c25-21-16-18-8-6-7-11-22(18)24(17-21)20-12-14-23(15-13-20)19-9-4-2-1-3-5-10-19;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;3-1-2(4)5;/h6-8,11,19-20H,1-5,9-10,12-17H2;6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;1H2;1H4.
What are the key properties of 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane?
2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane has a molecular weight of 770.98 g/mol, XLogP of 10.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane is sourced from PubChem (CID 159417801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).