(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide

C22H39N5O3S — CID 169139426

IUPAC(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide
SMILESCCOCNC=O.CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CC)CC1
InChIInChI=1S/C18H30N4OS.C4H9NO2/c1-3-15-11-16-17(24-15)5-10-23-18(16)6-8-21(9-7-18)12-14(19)13-22(20)4-2;1-2-7-4-5-3-6/h11,13H,3-10,12,19-20H2,1-2H3;3H,2,4H2,1H3,(H,5,6)/b14-13-;
InChIKeyRUFWHEGLMCMSJE-HPWRNOGASA-N
MW453.65 g/mol
LogP1.90
Rot. Bonds9

About (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide

(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide (PubChem CID 169139426) has the molecular formula C22H39N5O3S and a molecular weight of 453.65 g/mol. Its IUPAC name is (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide.

Molecular Properties

Compound Name(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide
PubChem CID169139426
Molecular FormulaC22H39N5O3S
Molecular Weight453.65 g/mol
Exact Mass453.28
IUPAC Name(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide
SMILESCCOCNC=O.CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CC)CC1
InChIInChI=1S/C18H30N4OS.C4H9NO2/c1-3-15-11-16-17(24-15)5-10-23-18(16)6-8-21(9-7-18)12-14(19)13-22(20)4-2;1-2-7-4-5-3-6/h11,13H,3-10,12,19-20H2,1-2H3;3H,2,4H2,1H3,(H,5,6)/b14-13-;
InChIKeyRUFWHEGLMCMSJE-HPWRNOGASA-N
XLogP1.90
TPSA106.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide?
The IUPAC name of (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide (CID 169139426) is (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide.
What is the SMILES notation for (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide?
The canonical SMILES for (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide is CCOCNC=O.CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CC)CC1.
What is the InChIKey of (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide?
The InChIKey is RUFWHEGLMCMSJE-HPWRNOGASA-N. The full InChI is InChI=1S/C18H30N4OS.C4H9NO2/c1-3-15-11-16-17(24-15)5-10-23-18(16)6-8-21(9-7-18)12-14(19)13-22(20)4-2;1-2-7-4-5-3-6/h11,13H,3-10,12,19-20H2,1-2H3;3H,2,4H2,1H3,(H,5,6)/b14-13-;.
What are the key properties of (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide?
(Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide has a molecular weight of 453.65 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(ethyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;N-(ethoxymethyl)formamide is sourced from PubChem (CID 169139426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).