N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide

C23H22ClN5O3 — CID 139413781

IUPACN-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)NC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClN5O3/c1-2-19(29-23(25)26)28-22(32)20(30)17-12-16(24)9-10-18(17)27-21(31)15-8-7-13-5-3-4-6-14(13)11-15/h3-12,19H,2H2,1H3,(H,27,31)(H,28,32)(H4,25,26,29)
InChIKeyPDSAXLPWPHBDPK-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.05
Rot. Bonds7

About N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide

N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide (PubChem CID 139413781) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
PubChem CID139413781
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)NC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClN5O3/c1-2-19(29-23(25)26)28-22(32)20(30)17-12-16(24)9-10-18(17)27-21(31)15-8-7-13-5-3-4-6-14(13)11-15/h3-12,19H,2H2,1H3,(H,27,31)(H,28,32)(H4,25,26,29)
InChIKeyPDSAXLPWPHBDPK-UHFFFAOYSA-N
XLogP3.05
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413723
N-[4-bromo-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413728
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)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413762
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
N-(4-bromo-2-carbamoylphenyl)naphthalene-2-carboxamide
CID 176689257
N-(2-amino-5-methylphenyl)naphthalene-2-carboxamide
CID 115912255
N-[2-(propylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 8750851

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide (CID 139413781) is N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide is CCC(N=C(N)N)NC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is PDSAXLPWPHBDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-2-19(29-23(25)26)28-22(32)20(30)17-12-16(24)9-10-18(17)27-21(31)15-8-7-13-5-3-4-6-14(13)11-15/h3-12,19H,2H2,1H3,(H,27,31)(H,28,32)(H4,25,26,29).
What are the key properties of N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 139413781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).