N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

C23H31N5O3 — CID 70880486

IUPACN-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccn4C)CC3)C2)c1
InChIInChI=1S/C23H31N5O3/c1-16-4-3-5-17(12-16)21(30)25-13-20(29)26-18-14-28(15-18)19-6-8-23(31,9-7-19)22-24-10-11-27(22)2/h3-5,10-12,18-19,31H,6-9,13-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyNKJPOJVWIQDKAZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.09
Rot. Bonds6

About N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 70880486) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID70880486
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccn4C)CC3)C2)c1
InChIInChI=1S/C23H31N5O3/c1-16-4-3-5-17(12-16)21(30)25-13-20(29)26-18-14-28(15-18)19-6-8-23(31,9-7-19)22-24-10-11-27(22)2/h3-5,10-12,18-19,31H,6-9,13-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyNKJPOJVWIQDKAZ-UHFFFAOYSA-N
XLogP1.09
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880483
N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59361563
N-[2-[[1-[4-hydroxy-4-[3-(methanesulfonamido)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70842047
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
N-[2-[[1-[4-hydroxy-4-(1,3-oxazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241121
N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541907
N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241827
3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
CID 59541764
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 88908344

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (CID 70880486) is N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(O)(c4nccn4C)CC3)C2)c1.
What is the InChIKey of N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is NKJPOJVWIQDKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-16-4-3-5-17(12-16)21(30)25-13-20(29)26-18-14-28(15-18)19-6-8-23(31,9-7-19)22-24-10-11-27(22)2/h3-5,10-12,18-19,31H,6-9,13-15H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 70880486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).