N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide

C28H37ClN2O3 — CID 44581547

IUPACN-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C
InChIInChI=1S/C28H37ClN2O3/c1-4-22-7-5-6-8-26(22)27(32)31(24-13-15-28(16-14-24)33-17-18-34-28)25(20-30(2)3)19-21-9-11-23(29)12-10-21/h5-12,24-25H,4,13-20H2,1-3H3
InChIKeyDJERTHKDACYGDN-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.20
Rot. Bonds8

About N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide

N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (PubChem CID 44581547) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
PubChem CID44581547
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C
InChIInChI=1S/C28H37ClN2O3/c1-4-22-7-5-6-8-26(22)27(32)31(24-13-15-28(16-14-24)33-17-18-34-28)25(20-30(2)3)19-21-9-11-23(29)12-10-21/h5-12,24-25H,4,13-20H2,1-3H3
InChIKeyDJERTHKDACYGDN-UHFFFAOYSA-N
XLogP5.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (CID 44581547) is N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The InChIKey is DJERTHKDACYGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-4-22-7-5-6-8-26(22)27(32)31(24-13-15-28(16-14-24)33-17-18-34-28)25(20-30(2)3)19-21-9-11-23(29)12-10-21/h5-12,24-25H,4,13-20H2,1-3H3.
What are the key properties of N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide has a molecular weight of 485.07 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is sourced from PubChem (CID 44581547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).