N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride

C22H21Cl2N3O3 — CID 139413786

IUPACN-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN3O3.ClH/c23-17-8-9-19(18(13-17)20(27)22(29)25-11-3-10-24)26-21(28)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11,24H2,(H,25,29)(H,26,28);1H
InChIKeyAGHRTTDCYXCRHS-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride

N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride (PubChem CID 139413786) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
PubChem CID139413786
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC NameN-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN3O3.ClH/c23-17-8-9-19(18(13-17)20(27)22(29)25-11-3-10-24)26-21(28)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11,24H2,(H,25,29)(H,26,28);1H
InChIKeyAGHRTTDCYXCRHS-UHFFFAOYSA-N
XLogP3.82
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413762
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-[2-(propylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 8750851
N-[2-(chloromethyl)phenyl]naphthalene-2-carboxamide
CID 114298463
N-[4-bromo-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413728
N-(4-bromo-2-carbamoylphenyl)naphthalene-2-carboxamide
CID 176689257
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-(2-fluorophenyl)naphthalene-2-carboxamide
CID 883701

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride (CID 139413786) is N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride is Cl.NCCCNC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride?
The InChIKey is AGHRTTDCYXCRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3.ClH/c23-17-8-9-19(18(13-17)20(27)22(29)25-11-3-10-24)26-21(28)16-7-6-14-4-1-2-5-15(14)12-16;/h1-2,4-9,12-13H,3,10-11,24H2,(H,25,29)(H,26,28);1H.
What are the key properties of N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride?
N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride has a molecular weight of 446.33 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-aminopropylamino)-2-oxoacetyl]-4-chlorophenyl]naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 139413786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).