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

C31H41ClN2O4 — CID 44581573

IUPACN-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN1CCOCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H41ClN2O4/c1-2-25-5-3-4-6-29(25)30(35)34(27-11-14-31(15-12-27)37-21-22-38-31)28(13-16-33-17-19-36-20-18-33)23-24-7-9-26(32)10-8-24/h3-10,27-28H,2,11-23H2,1H3/t28-/m1/s1
InChIKeyJLJMQIQMPOTPTK-MUUNZHRXSA-N
MW541.13 g/mol
LogP5.36
Rot. Bonds9

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

N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (PubChem CID 44581573) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
PubChem CID44581573
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN1CCOCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H41ClN2O4/c1-2-25-5-3-4-6-29(25)30(35)34(27-11-14-31(15-12-27)37-21-22-38-31)28(13-16-33-17-19-36-20-18-33)23-24-7-9-26(32)10-8-24/h3-10,27-28H,2,11-23H2,1H3/t28-/m1/s1
InChIKeyJLJMQIQMPOTPTK-MUUNZHRXSA-N
XLogP5.36
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (CID 44581573) is N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-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-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN1CCOCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The InChIKey is JLJMQIQMPOTPTK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H41ClN2O4/c1-2-25-5-3-4-6-29(25)30(35)34(27-11-14-31(15-12-27)37-21-22-38-31)28(13-16-33-17-19-36-20-18-33)23-24-7-9-26(32)10-8-24/h3-10,27-28H,2,11-23H2,1H3/t28-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide has a molecular weight of 541.13 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is sourced from PubChem (CID 44581573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).