N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide

C26H35N3O2 — CID 143304208

IUPACN-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
SMILESC=C/C=C1\C(=C)OC2(C=C1c1ccc(C(=O)N(CC)CCCNC)cc1)CCNCC2
InChIInChI=1S/C26H35N3O2/c1-5-8-23-20(3)31-26(13-16-28-17-14-26)19-24(23)21-9-11-22(12-10-21)25(30)29(6-2)18-7-15-27-4/h5,8-12,19,27-28H,1,3,6-7,13-18H2,2,4H3/b23-8+
InChIKeyMRNUBQSASQPUBG-LIMNOBDPSA-N
MW421.59 g/mol
LogP3.92
Rot. Bonds8

About N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide

N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide (PubChem CID 143304208) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
PubChem CID143304208
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide
SMILESC=C/C=C1\C(=C)OC2(C=C1c1ccc(C(=O)N(CC)CCCNC)cc1)CCNCC2
InChIInChI=1S/C26H35N3O2/c1-5-8-23-20(3)31-26(13-16-28-17-14-26)19-24(23)21-9-11-22(12-10-21)25(30)29(6-2)18-7-15-27-4/h5,8-12,19,27-28H,1,3,6-7,13-18H2,2,4H3/b23-8+
InChIKeyMRNUBQSASQPUBG-LIMNOBDPSA-N
XLogP3.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(5-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 11234697
4-[4-(diethylcarbamoyl)phenyl]-N-ethylspiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674625
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
CID 66696440
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
N,N-diethyl-6-[(3E)-3-(1-methoxyprop-2-enylidene)-2-methylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]pyridine-3-carboxamide
CID 143304496
N,N-diethyl-4-[7-[1-(2-methylpropylamino)ethenyl]spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 143642723
4-[4-(diethylcarbamoyl)phenyl]-N,N-di(propan-2-yl)spiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674341
N,N-diethyl-4-(6'-methylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 59674324
N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 58423588
N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 11190573
N,N-diethyl-4-[5-(methoxymethoxy)spiro[chromene-2,3'-pyrrolidine]-4-yl]benzamide
CID 66696321
N,N-diethyl-4-(6-pyridin-3-ylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 59674299

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The IUPAC name of N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide (CID 143304208) is N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The canonical SMILES for N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide is C=C/C=C1\C(=C)OC2(C=C1c1ccc(C(=O)N(CC)CCCNC)cc1)CCNCC2.
What is the InChIKey of N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
The InChIKey is MRNUBQSASQPUBG-LIMNOBDPSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-8-23-20(3)31-26(13-16-28-17-14-26)19-24(23)21-9-11-22(12-10-21)25(30)29(6-2)18-7-15-27-4/h5,8-12,19,27-28H,1,3,6-7,13-18H2,2,4H3/b23-8+.
What are the key properties of N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide?
N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide has a molecular weight of 421.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(methylamino)propyl]-4-[(3Z)-2-methylidene-3-prop-2-enylidene-1-oxa-9-azaspiro[5.5]undec-4-en-4-yl]benzamide is sourced from PubChem (CID 143304208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).