N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide

C22H31N5O2 — CID 143710227

IUPACN-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
SMILESCC(CCCN=C(N)N)NC(=O)c1cccn(Cc2ccccc2C(C)C)c1=O
InChIInChI=1S/C22H31N5O2/c1-15(2)18-10-5-4-9-17(18)14-27-13-7-11-19(21(27)29)20(28)26-16(3)8-6-12-25-22(23)24/h4-5,7,9-11,13,15-16H,6,8,12,14H2,1-3H3,(H,26,28)(H4,23,24,25)
InChIKeyLNQHNZPRMZZLID-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.19
Rot. Bonds9

About N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide

N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 143710227) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
PubChem CID143710227
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide
SMILESCC(CCCN=C(N)N)NC(=O)c1cccn(Cc2ccccc2C(C)C)c1=O
InChIInChI=1S/C22H31N5O2/c1-15(2)18-10-5-4-9-17(18)14-27-13-7-11-19(21(27)29)20(28)26-16(3)8-6-12-25-22(23)24/h4-5,7,9-11,13,15-16H,6,8,12,14H2,1-3H3,(H,26,28)(H4,23,24,25)
InChIKeyLNQHNZPRMZZLID-UHFFFAOYSA-N
XLogP2.19
TPSA115.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(4S)-4-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 97338787
N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen
CID 143710007
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
(2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid
CID 69044146
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622171
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[(2-phenylphenyl)methyl]pyridine-3-carbonyl]amino]pentanoic acid
CID 69042426
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(3-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid
CID 69270291
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoate
CID 91000277

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide (CID 143710227) is N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide is CC(CCCN=C(N)N)NC(=O)c1cccn(Cc2ccccc2C(C)C)c1=O.
What is the InChIKey of N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is LNQHNZPRMZZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15(2)18-10-5-4-9-17(18)14-27-13-7-11-19(21(27)29)20(28)26-16(3)8-6-12-25-22(23)24/h4-5,7,9-11,13,15-16H,6,8,12,14H2,1-3H3,(H,26,28)(H4,23,24,25).
What are the key properties of N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide?
N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)pentan-2-yl]-2-oxo-1-[(2-propan-2-ylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 143710227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).