4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

C22H27FN4O2 — CID 142836518

IUPAC4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCCCN(C)C)c1OC
InChIInChI=1S/C22H27FN4O2/c1-27(2)14-4-13-26-22(28)17-10-12-19(25)20(21(17)29-3)18(24)11-7-15-5-8-16(23)9-6-15/h5-12,24H,4,13-14,25H2,1-3H3,(H,26,28)/b11-7+,24-18+
InChIKeyJLQHPRNUTCIUKJ-AAUMYIDQSA-N
MW398.48 g/mol
LogP3.18
Rot. Bonds9

About 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide

4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (PubChem CID 142836518) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
PubChem CID142836518
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCCCN(C)C)c1OC
InChIInChI=1S/C22H27FN4O2/c1-27(2)14-4-13-26-22(28)17-10-12-19(25)20(21(17)29-3)18(24)11-7-15-5-8-16(23)9-6-15/h5-12,24H,4,13-14,25H2,1-3H3,(H,26,28)/b11-7+,24-18+
InChIKeyJLQHPRNUTCIUKJ-AAUMYIDQSA-N
XLogP3.18
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
CID 142836499
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
4-amino-N-[2-(dimethylamino)ethyl]naphthalene-1-carboxamide
CID 164662948

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide (CID 142836518) is 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is [H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCCCN(C)C)c1OC.
What is the InChIKey of 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
The InChIKey is JLQHPRNUTCIUKJ-AAUMYIDQSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-27(2)14-4-13-26-22(28)17-10-12-19(25)20(21(17)29-3)18(24)11-7-15-5-8-16(23)9-6-15/h5-12,24H,4,13-14,25H2,1-3H3,(H,26,28)/b11-7+,24-18+.
What are the key properties of 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide?
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 142836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).