N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide

C20H30N4O2 — CID 123281677

IUPACN-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide
SMILESC=Nc1cc(C(=O)NCC2CCCCC2)c(N2CC(C)(O)C2)cc1NC
InChIInChI=1S/C20H30N4O2/c1-20(26)12-24(13-20)18-10-17(22-3)16(21-2)9-15(18)19(25)23-11-14-7-5-4-6-8-14/h9-10,14,22,26H,2,4-8,11-13H2,1,3H3,(H,23,25)
InChIKeyCESHHGKWWMBZPM-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.94
Rot. Bonds6

About N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide

N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide (PubChem CID 123281677) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide
PubChem CID123281677
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide
SMILESC=Nc1cc(C(=O)NCC2CCCCC2)c(N2CC(C)(O)C2)cc1NC
InChIInChI=1S/C20H30N4O2/c1-20(26)12-24(13-20)18-10-17(22-3)16(21-2)9-15(18)19(25)23-11-14-7-5-4-6-8-14/h9-10,14,22,26H,2,4-8,11-13H2,1,3H3,(H,23,25)
InChIKeyCESHHGKWWMBZPM-UHFFFAOYSA-N
XLogP2.94
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-2-(3-hydroxypyrrolidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide
CID 123819485
5-amino-N-(cyclohexylmethyl)-4-(methylamino)-2-piperidin-1-ylbenzamide
CID 123494767
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
N-(cyclopentylmethyl)-2-piperidin-1-yl-5-piperidin-1-ylsulfonylbenzamide
CID 55612373
2-amino-N-(cyclohexylmethyl)-5-fluorobenzamide
CID 43371580
N-(cyclohexylmethyl)-2,3-dihydroxybenzamide
CID 56679854
5-chloro-N-(cyclohexylmethyl)-2-(ethylamino)benzamide
CID 63500418
N-(cyclohexylmethyl)-3-hydroxy-2-methylbenzamide
CID 82826551
2-amino-N-(cyclopentylmethyl)-5-hydroxybenzamide
CID 107074042
N-(cyclopentylmethyl)-3-fluoro-2-(methylamino)benzamide
CID 62660297
2-chloro-N-(cyclooctylmethyl)-5-piperazin-1-ylbenzamide;methane
CID 173258924
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide (CID 123281677) is N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide is C=Nc1cc(C(=O)NCC2CCCCC2)c(N2CC(C)(O)C2)cc1NC.
What is the InChIKey of N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide?
The InChIKey is CESHHGKWWMBZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-20(26)12-24(13-20)18-10-17(22-3)16(21-2)9-15(18)19(25)23-11-14-7-5-4-6-8-14/h9-10,14,22,26H,2,4-8,11-13H2,1,3H3,(H,23,25).
What are the key properties of N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide?
N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide has a molecular weight of 358.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(3-hydroxy-3-methylazetidin-1-yl)-4-(methylamino)-5-(methylideneamino)benzamide is sourced from PubChem (CID 123281677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).