4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide

C26H28N4O — CID 18366975

IUPAC4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H28N4O/c27-26(28)21-11-8-19(9-12-21)10-15-25(31)30-16-4-7-22-17-23(13-14-24(22)30)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,17,29H,4,7,10,15-16,18H2,(H3,27,28)
InChIKeyRKMLXODAVXSVAO-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.49
Rot. Bonds7

About 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide

4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide (PubChem CID 18366975) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
PubChem CID18366975
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H28N4O/c27-26(28)21-11-8-19(9-12-21)10-15-25(31)30-16-4-7-22-17-23(13-14-24(22)30)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,17,29H,4,7,10,15-16,18H2,(H3,27,28)
InChIKeyRKMLXODAVXSVAO-UHFFFAOYSA-N
XLogP4.49
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.49
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

N-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-2-phenylacetamide
CID 18366979
4-[3-oxo-3-[6-(phenylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]propyl]benzenecarboximidamide
CID 18367137
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzonitrile
CID 15410779
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
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
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
benzyl 3-carbamimidoyl-4-[3-[6-(naphthalen-1-ylsulfonylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzoate
CID 18367028

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide (CID 18366975) is 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(NCc4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is RKMLXODAVXSVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c27-26(28)21-11-8-19(9-12-21)10-15-25(31)30-16-4-7-22-17-23(13-14-24(22)30)29-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,11-14,17,29H,4,7,10,15-16,18H2,(H3,27,28).
What are the key properties of 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide?
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 412.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 18366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).