acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine

C24H37ClF3N5O — CID 155687169

IUPACacetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine
SMILESC=NC1=C(/C(C)=N\CCl)CN(CCNCC(C)C)C1.CC=O.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H25ClN4.C8H8F3N.C2H4O/c1-11(2)7-17-5-6-19-8-13(12(3)18-10-15)14(9-19)16-4;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3/h11,17H,4-10H2,1-3H3;1-4H,5,12H2;2H,1H3/b18-12-;;
InChIKeyNCWOZACGDGWWLG-BRZJQQEKSA-N
MW504.04 g/mol
LogP4.53
Rot. Bonds9

About acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine

acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 155687169) has the molecular formula C24H37ClF3N5O and a molecular weight of 504.04 g/mol. Its IUPAC name is acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Nameacetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID155687169
Molecular FormulaC24H37ClF3N5O
Molecular Weight504.04 g/mol
Exact Mass503.26
IUPAC Nameacetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine
SMILESC=NC1=C(/C(C)=N\CCl)CN(CCNCC(C)C)C1.CC=O.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H25ClN4.C8H8F3N.C2H4O/c1-11(2)7-17-5-6-19-8-13(12(3)18-10-15)14(9-19)16-4;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3/h11,17H,4-10H2,1-3H3;1-4H,5,12H2;2H,1H3/b18-12-;;
InChIKeyNCWOZACGDGWWLG-BRZJQQEKSA-N
XLogP4.53
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine (CID 155687169) is acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine is C=NC1=C(/C(C)=N\CCl)CN(CCNCC(C)C)C1.CC=O.NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NCWOZACGDGWWLG-BRZJQQEKSA-N. The full InChI is InChI=1S/C14H25ClN4.C8H8F3N.C2H4O/c1-11(2)7-17-5-6-19-8-13(12(3)18-10-15)14(9-19)16-4;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3/h11,17H,4-10H2,1-3H3;1-4H,5,12H2;2H,1H3/b18-12-;;.
What are the key properties of acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine?
acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 504.04 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 155687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).