N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C33H38Cl2N2O3 — CID 54128577

IUPACN-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.Cc1ccc2c(c1)C(=O)CC1(CCNCC1)O2
InChIInChI=1S/C19H21Cl2NO.C14H17NO2/c1-3-7-16(15-10-11-17(20)18(21)12-15)13-22(2)19(23)14-8-5-4-6-9-14;1-10-2-3-13-11(8-10)12(16)9-14(17-13)4-6-15-7-5-14/h4-6,8-12,16H,3,7,13H2,1-2H3;2-3,8,15H,4-7,9H2,1H3
InChIKeyNSRQBYJEGLQEPH-UHFFFAOYSA-N
MW581.58 g/mol
LogP7.73
Rot. Bonds6

About N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one

N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 54128577) has the molecular formula C33H38Cl2N2O3 and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID54128577
Molecular FormulaC33H38Cl2N2O3
Molecular Weight581.58 g/mol
Exact Mass580.23
IUPAC NameN-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.Cc1ccc2c(c1)C(=O)CC1(CCNCC1)O2
InChIInChI=1S/C19H21Cl2NO.C14H17NO2/c1-3-7-16(15-10-11-17(20)18(21)12-15)13-22(2)19(23)14-8-5-4-6-9-14;1-10-2-3-13-11(8-10)12(16)9-14(17-13)4-6-15-7-5-14/h4-6,8-12,16H,3,7,13H2,1-2H3;2-3,8,15H,4-7,9H2,1H3
InChIKeyNSRQBYJEGLQEPH-UHFFFAOYSA-N
XLogP7.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3-dimethylbenzamide
CID 67598219
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
CID 67597887
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
CID 57051966
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 18396829
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxo-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N-methylbenzamide
CID 57167113
N-[2-(3,4-dichlorophenyl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 54128577) is N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one is CCCC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.Cc1ccc2c(c1)C(=O)CC1(CCNCC1)O2.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NSRQBYJEGLQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO.C14H17NO2/c1-3-7-16(15-10-11-17(20)18(21)12-15)13-22(2)19(23)14-8-5-4-6-9-14;1-10-2-3-13-11(8-10)12(16)9-14(17-13)4-6-15-7-5-14/h4-6,8-12,16H,3,7,13H2,1-2H3;2-3,8,15H,4-7,9H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 581.58 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 54128577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).