4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane

C41H60N2O3 — CID 143186700

IUPAC4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane
SMILESCCC.CCCCC(NC)c1ccc(/C=C/C(=O)OCC)cc1.CCCCc1ccc(C=O)cc1N1CCCC2=CCCC=C2C1
InChIInChI=1S/C21H27NO.C17H25NO2.C3H8/c1-2-3-7-19-12-11-17(16-23)14-21(19)22-13-6-10-18-8-4-5-9-20(18)15-22;1-4-6-7-16(18-3)15-11-8-14(9-12-15)10-13-17(19)20-5-2;1-3-2/h8-9,11-12,14,16H,2-7,10,13,15H2,1H3;8-13,16,18H,4-7H2,1-3H3;3H2,1-2H3/b;13-10+;
InChIKeyQHCFVEJIMXJLIW-OXEOGTFPSA-N
MW628.94 g/mol
LogP10.22
Rot. Bonds13

About 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane

4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane (PubChem CID 143186700) has the molecular formula C41H60N2O3 and a molecular weight of 628.94 g/mol. Its IUPAC name is 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane.

Molecular Properties

Compound Name4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane
PubChem CID143186700
Molecular FormulaC41H60N2O3
Molecular Weight628.94 g/mol
Exact Mass628.46
IUPAC Name4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane
SMILESCCC.CCCCC(NC)c1ccc(/C=C/C(=O)OCC)cc1.CCCCc1ccc(C=O)cc1N1CCCC2=CCCC=C2C1
InChIInChI=1S/C21H27NO.C17H25NO2.C3H8/c1-2-3-7-19-12-11-17(16-23)14-21(19)22-13-6-10-18-8-4-5-9-20(18)15-22;1-4-6-7-16(18-3)15-11-8-14(9-12-15)10-13-17(19)20-5-2;1-3-2/h8-9,11-12,14,16H,2-7,10,13,15H2,1H3;8-13,16,18H,4-7H2,1-3H3;3H2,1-2H3/b;13-10+;
InChIKeyQHCFVEJIMXJLIW-OXEOGTFPSA-N
XLogP10.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-[4-(2-hydroxy-1-propoxyethyl)phenyl]prop-2-enoate
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ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
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CID 132557380
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CID 10775274

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane?
The IUPAC name of 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane (CID 143186700) is 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane.
What is the SMILES notation for 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane?
The canonical SMILES for 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane is CCC.CCCCC(NC)c1ccc(/C=C/C(=O)OCC)cc1.CCCCc1ccc(C=O)cc1N1CCCC2=CCCC=C2C1.
What is the InChIKey of 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane?
The InChIKey is QHCFVEJIMXJLIW-OXEOGTFPSA-N. The full InChI is InChI=1S/C21H27NO.C17H25NO2.C3H8/c1-2-3-7-19-12-11-17(16-23)14-21(19)22-13-6-10-18-8-4-5-9-20(18)15-22;1-4-6-7-16(18-3)15-11-8-14(9-12-15)10-13-17(19)20-5-2;1-3-2/h8-9,11-12,14,16H,2-7,10,13,15H2,1H3;8-13,16,18H,4-7H2,1-3H3;3H2,1-2H3/b;13-10+;.
What are the key properties of 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane?
4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane has a molecular weight of 628.94 g/mol, XLogP of 10.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane is sourced from PubChem (CID 143186700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).