N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride

C23H23ClFN5O3 — CID 139413762

IUPACN-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NCCCNC(=O)C(=O)c1cc(F)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22FN5O3.ClH/c24-17-8-9-19(18(13-17)20(30)22(32)27-10-3-11-28-23(25)26)29-21(31)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11H2,(H,27,32)(H,29,31)(H4,25,26,28);1H
InChIKeyRILCMYLIIYJRLJ-UHFFFAOYSA-N
MW471.92 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride

N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride (PubChem CID 139413762) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
PubChem CID139413762
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC NameN-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NCCCNC(=O)C(=O)c1cc(F)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22FN5O3.ClH/c24-17-8-9-19(18(13-17)20(30)22(32)27-10-3-11-28-23(25)26)29-21(31)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11H2,(H,27,32)(H,29,31)(H4,25,26,28);1H
InChIKeyRILCMYLIIYJRLJ-UHFFFAOYSA-N
XLogP2.62
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413786
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425178
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
N-[4-bromo-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413728
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-(4-fluoro-2-methylphenyl)naphthalene-2-carboxamide
CID 7751885
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413723
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-(4-bromo-2-carbamoylphenyl)naphthalene-2-carboxamide
CID 176689257
N-(2-fluorophenyl)naphthalene-2-carboxamide
CID 883701

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride (CID 139413762) is N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride is Cl.NC(N)=NCCCNC(=O)C(=O)c1cc(F)ccc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride?
The InChIKey is RILCMYLIIYJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3.ClH/c24-17-8-9-19(18(13-17)20(30)22(32)27-10-3-11-28-23(25)26)29-21(31)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11H2,(H,27,32)(H,29,31)(H4,25,26,28);1H.
What are the key properties of N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride?
N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride has a molecular weight of 471.92 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 139413762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).