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

C23H23N5O3 — CID 139413723

IUPACN-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H23N5O3/c1-2-19(28-23(24)25)27-22(31)20(29)17-9-5-6-10-18(17)26-21(30)16-12-11-14-7-3-4-8-15(14)13-16/h3-13,19H,2H2,1H3,(H,26,30)(H,27,31)(H4,24,25,28)
InChIKeyVZAFJMMCVBKSEV-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.40
Rot. Bonds7

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

N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide (PubChem CID 139413723) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
PubChem CID139413723
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
SMILESCCC(N=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H23N5O3/c1-2-19(28-23(24)25)27-22(31)20(29)17-9-5-6-10-18(17)26-21(30)16-12-11-14-7-3-4-8-15(14)13-16/h3-13,19H,2H2,1H3,(H,26,30)(H,27,31)(H4,24,25,28)
InChIKeyVZAFJMMCVBKSEV-UHFFFAOYSA-N
XLogP2.40
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.40
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
CID 139413781
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413780
N-[4-bromo-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413728
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-methyl-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425178
N-[2-(propylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 8750851
(2S)-6-(diaminomethylideneamino)-2-[[2-[5-fluoro-2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoic acid
CID 153425182
N-(2-acetamidophenyl)naphthalene-2-carboxamide
CID 787693
N-[2-[2-[3-(diaminomethylideneamino)propylamino]-2-oxoacetyl]-4-fluorophenyl]naphthalene-2-carboxamide;hydrochloride
CID 139413762
N-(2-methylphenyl)naphthalene-2-carboxamide
CID 790563
N-(2-sulfanylphenyl)naphthalene-2-carboxamide
CID 23961098

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide (CID 139413723) is N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide is CCC(N=C(N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is VZAFJMMCVBKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-19(28-23(24)25)27-22(31)20(29)17-9-5-6-10-18(17)26-21(30)16-12-11-14-7-3-4-8-15(14)13-16/h3-13,19H,2H2,1H3,(H,26,30)(H,27,31)(H4,24,25,28).
What are the key properties of N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide?
N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 139413723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).