N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide

C27H28N4O2 — CID 18366979

IUPACN-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H28N4O2/c28-27(29)21-11-8-19(9-12-21)10-15-26(33)31-16-4-7-22-18-23(13-14-24(22)31)30-25(32)17-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,18H,4,7,10,15-17H2,(H3,28,29)(H,30,32)
InChIKeyVAWQFNNDXBEKLR-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.06
Rot. Bonds7

About N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide

N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide (PubChem CID 18366979) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
PubChem CID18366979
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H28N4O2/c28-27(29)21-11-8-19(9-12-21)10-15-26(33)31-16-4-7-22-18-23(13-14-24(22)31)30-25(32)17-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,18H,4,7,10,15-17H2,(H3,28,29)(H,30,32)
InChIKeyVAWQFNNDXBEKLR-UHFFFAOYSA-N
XLogP4.06
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-oxo-3-[6-(propan-2-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydrochloride
CID 18367148
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18366878
4-[3-oxo-3-[6-[(2,4,6-trimethylphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide;hydroiodide
CID 18366877
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-phenylacetamide
CID 3541809
4-[3-[6-(isoquinolin-5-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18366987
benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
CID 54523027
ethyl 4-[2-[3-[6-(benzenesulfonamido)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-5-carbamimidoylanilino]-4-oxobutanoate
CID 18366867
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
CID 18367076
4-[3-[6-(benzenesulfonamido)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide;hydrochloride
CID 18367125

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide?
The IUPAC name of N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide (CID 18366979) is N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NC(=O)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide?
The InChIKey is VAWQFNNDXBEKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c28-27(29)21-11-8-19(9-12-21)10-15-26(33)31-16-4-7-22-18-23(13-14-24(22)31)30-25(32)17-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,18H,4,7,10,15-17H2,(H3,28,29)(H,30,32).
What are the key properties of N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide?
N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide has a molecular weight of 440.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide is sourced from PubChem (CID 18366979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).