N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

C26H39N7O — CID 137282103

IUPACN'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCC/C=N\N(N)C(c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(C)C
InChIInChI=1S/C26H39N7O/c1-4-5-16-30-33(28)24(18(2)3)19-11-13-21(14-12-19)32-25(27)23-22(15-17-29-26(23)34)31-20-9-7-6-8-10-20/h11-18,20,24H,4-10,28H2,1-3H3,(H2,27,32)(H2,29,31,34)/b30-16-
InChIKeyHBLQNZKTQBPIBV-UHBFCERESA-N
MW465.65 g/mol
LogP4.82
Rot. Bonds10

About N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282103) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282103
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC NameN'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCC/C=N\N(N)C(c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(C)C
InChIInChI=1S/C26H39N7O/c1-4-5-16-30-33(28)24(18(2)3)19-11-13-21(14-12-19)32-25(27)23-22(15-17-29-26(23)34)31-20-9-7-6-8-10-20/h11-18,20,24H,4-10,28H2,1-3H3,(H2,27,32)(H2,29,31,34)/b30-16-
InChIKeyHBLQNZKTQBPIBV-UHBFCERESA-N
XLogP4.82
TPSA124.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(Azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137101968
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
4-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282005
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074
N'-[4-[(1S)-1-(tert-butylsulfanylamino)-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282131
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288534
4-amino-N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288582

Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282103) is N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is CCC/C=N\N(N)C(c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1)C(C)C.
What is the InChIKey of N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HBLQNZKTQBPIBV-UHBFCERESA-N. The full InChI is InChI=1S/C26H39N7O/c1-4-5-16-30-33(28)24(18(2)3)19-11-13-21(14-12-19)32-25(27)23-22(15-17-29-26(23)34)31-20-9-7-6-8-10-20/h11-18,20,24H,4-10,28H2,1-3H3,(H2,27,32)(H2,29,31,34)/b30-16-.
What are the key properties of N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 465.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-[amino-[(Z)-butylideneamino]amino]-2-methylpropyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).