(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde

C37H52N4O3 — CID 171821731

IUPAC(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde
SMILESC=C(C=O)NCc1ccccc1C=O.CC.CCCCN(C)C(=O)/C=C/CNC.CNC1(c2cccc3ccccc23)CC1
InChIInChI=1S/C14H15N.C11H11NO2.C10H20N2O.C2H6/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-9(7-13)12-6-10-4-2-3-5-11(10)8-14;1-4-5-9-12(3)10(13)7-6-8-11-2;1-2/h2-8,15H,9-10H2,1H3;2-5,7-8,12H,1,6H2;6-7,11H,4-5,8-9H2,1-3H3;1-2H3/b;;7-6+;
InChIKeyJRRNOBOCJFPMCZ-ZGUYPJSLSA-N
MW600.85 g/mol
LogP6.40
Rot. Bonds13

About (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde

(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde (PubChem CID 171821731) has the molecular formula C37H52N4O3 and a molecular weight of 600.85 g/mol. Its IUPAC name is (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde.

Molecular Properties

Compound Name(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde
PubChem CID171821731
Molecular FormulaC37H52N4O3
Molecular Weight600.85 g/mol
Exact Mass600.40
IUPAC Name(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde
SMILESC=C(C=O)NCc1ccccc1C=O.CC.CCCCN(C)C(=O)/C=C/CNC.CNC1(c2cccc3ccccc23)CC1
InChIInChI=1S/C14H15N.C11H11NO2.C10H20N2O.C2H6/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-9(7-13)12-6-10-4-2-3-5-11(10)8-14;1-4-5-9-12(3)10(13)7-6-8-11-2;1-2/h2-8,15H,9-10H2,1H3;2-5,7-8,12H,1,6H2;6-7,11H,4-5,8-9H2,1-3H3;1-2H3/b;;7-6+;
InChIKeyJRRNOBOCJFPMCZ-ZGUYPJSLSA-N
XLogP6.40
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde?
The IUPAC name of (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde (CID 171821731) is (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde.
What is the SMILES notation for (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde?
The canonical SMILES for (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde is C=C(C=O)NCc1ccccc1C=O.CC.CCCCN(C)C(=O)/C=C/CNC.CNC1(c2cccc3ccccc23)CC1.
What is the InChIKey of (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde?
The InChIKey is JRRNOBOCJFPMCZ-ZGUYPJSLSA-N. The full InChI is InChI=1S/C14H15N.C11H11NO2.C10H20N2O.C2H6/c1-15-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13;1-9(7-13)12-6-10-4-2-3-5-11(10)8-14;1-4-5-9-12(3)10(13)7-6-8-11-2;1-2/h2-8,15H,9-10H2,1H3;2-5,7-8,12H,1,6H2;6-7,11H,4-5,8-9H2,1-3H3;1-2H3/b;;7-6+;.
What are the key properties of (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde?
(E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde has a molecular weight of 600.85 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-methyl-4-(methylamino)but-2-enamide;ethane;N-methyl-1-naphthalen-1-ylcyclopropan-1-amine;2-[(3-oxoprop-1-en-2-ylamino)methyl]benzaldehyde is sourced from PubChem (CID 171821731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).