N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C31H40Cl2N4O2 — CID 22452662

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C31H40Cl2N4O2/c1-35(30(38)27-9-4-7-22-6-2-3-8-26(22)27)21-24(23-10-11-28(32)29(33)20-23)12-17-36-18-13-25(14-19-36)37-16-5-15-34-31(37)39/h4,7,9-11,20,24-25H,2-3,5-6,8,12-19,21H2,1H3,(H,34,39)
InChIKeyCCDPNHILAHIBCZ-UHFFFAOYSA-N
MW571.59 g/mol
LogP6.00
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 22452662) has the molecular formula C31H40Cl2N4O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID22452662
Molecular FormulaC31H40Cl2N4O2
Molecular Weight571.59 g/mol
Exact Mass570.25
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C31H40Cl2N4O2/c1-35(30(38)27-9-4-7-22-6-2-3-8-26(22)27)21-24(23-10-11-28(32)29(33)20-23)12-17-36-18-13-25(14-19-36)37-16-5-15-34-31(37)39/h4,7,9-11,20,24-25H,2-3,5-6,8,12-19,21H2,1H3,(H,34,39)
InChIKeyCCDPNHILAHIBCZ-UHFFFAOYSA-N
XLogP6.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 22452662) is N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2c1CCCC2.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is CCDPNHILAHIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O2/c1-35(30(38)27-9-4-7-22-6-2-3-8-26(22)27)21-24(23-10-11-28(32)29(33)20-23)12-17-36-18-13-25(14-19-36)37-16-5-15-34-31(37)39/h4,7,9-11,20,24-25H,2-3,5-6,8,12-19,21H2,1H3,(H,34,39).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 22452662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).