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

C29H39ClN2O3 — CID 44581572

IUPACN-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H39ClN2O3/c1-4-23-7-5-6-8-27(23)28(33)32(25-13-16-29(17-14-25)34-19-20-35-29)26(15-18-31(2)3)21-22-9-11-24(30)12-10-22/h5-12,25-26H,4,13-21H2,1-3H3/t26-/m1/s1
InChIKeyOTXWONFJGXGQTF-AREMUKBSSA-N
MW499.10 g/mol
LogP5.59
Rot. Bonds9

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

N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (PubChem CID 44581572) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
PubChem CID44581572
Molecular FormulaC29H39ClN2O3
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H39ClN2O3/c1-4-23-7-5-6-8-27(23)28(33)32(25-13-16-29(17-14-25)34-19-20-35-29)26(15-18-31(2)3)21-22-9-11-24(30)12-10-22/h5-12,25-26H,4,13-21H2,1-3H3/t26-/m1/s1
InChIKeyOTXWONFJGXGQTF-AREMUKBSSA-N
XLogP5.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (CID 44581572) is N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The InChIKey is OTXWONFJGXGQTF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-4-23-7-5-6-8-27(23)28(33)32(25-13-16-29(17-14-25)34-19-20-35-29)26(15-18-31(2)3)21-22-9-11-24(30)12-10-22/h5-12,25-26H,4,13-21H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide has a molecular weight of 499.10 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is sourced from PubChem (CID 44581572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).