N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

C29H40N4O3 — CID 59541907

IUPACN-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(OCCN(C)C)cc4)CC3)C2)c1
InChIInChI=1S/C29H40N4O3/c1-21-5-4-6-24(17-21)29(35)30-18-28(34)31-25-19-33(20-25)26-11-7-22(8-12-26)23-9-13-27(14-10-23)36-16-15-32(2)3/h4-6,9-10,13-14,17,22,25-26H,7-8,11-12,15-16,18-20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyAHMLLUVPXOHLME-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.19
Rot. Bonds10

About N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 59541907) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID59541907
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(OCCN(C)C)cc4)CC3)C2)c1
InChIInChI=1S/C29H40N4O3/c1-21-5-4-6-24(17-21)29(35)30-18-28(34)31-25-19-33(20-25)26-11-7-22(8-12-26)23-9-13-27(14-10-23)36-16-15-32(2)3/h4-6,9-10,13-14,17,22,25-26H,7-8,11-12,15-16,18-20H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyAHMLLUVPXOHLME-UHFFFAOYSA-N
XLogP3.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (CID 59541907) is N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(OCCN(C)C)cc4)CC3)C2)c1.
What is the InChIKey of N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is AHMLLUVPXOHLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-21-5-4-6-24(17-21)29(35)30-18-28(34)31-25-19-33(20-25)26-11-7-22(8-12-26)23-9-13-27(14-10-23)36-16-15-32(2)3/h4-6,9-10,13-14,17,22,25-26H,7-8,11-12,15-16,18-20H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 492.66 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 59541907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).