4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide

C22H29N5O3 — CID 137282068

IUPAC4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1C(=O)NCCO
InChIInChI=1S/C22H29N5O3/c1-14-13-16(7-8-17(14)21(29)25-11-12-28)27-20(23)19-18(9-10-24-22(19)30)26-15-5-3-2-4-6-15/h7-10,13,15,28H,2-6,11-12H2,1H3,(H2,23,27)(H,25,29)(H2,24,26,30)
InChIKeyGVIMATYZBVTZSP-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.19
Rot. Bonds7

About 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide

4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 137282068) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
PubChem CID137282068
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1C(=O)NCCO
InChIInChI=1S/C22H29N5O3/c1-14-13-16(7-8-17(14)21(29)25-11-12-28)27-20(23)19-18(9-10-24-22(19)30)26-15-5-3-2-4-6-15/h7-10,13,15,28H,2-6,11-12H2,1H3,(H2,23,27)(H,25,29)(H2,24,26,30)
InChIKeyGVIMATYZBVTZSP-UHFFFAOYSA-N
XLogP2.19
TPSA132.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The IUPAC name of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide (CID 137282068) is 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide.
What is the SMILES notation for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The canonical SMILES for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide is Cc1cc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)ccc1C(=O)NCCO.
What is the InChIKey of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The InChIKey is GVIMATYZBVTZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-13-16(7-8-17(14)21(29)25-11-12-28)27-20(23)19-18(9-10-24-22(19)30)26-15-5-3-2-4-6-15/h7-10,13,15,28H,2-6,11-12H2,1H3,(H2,23,27)(H,25,29)(H2,24,26,30).
What are the key properties of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide?
4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 411.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-N-(2-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 137282068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).