1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide

C28H33N3O3 — CID 176999697

IUPAC1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc3CC2)C1
InChIInChI=1S/C28H33N3O3/c1-18(2)34-27-10-5-20(11-23(27)13-29)17-33-25-8-9-26-19(3)22(7-6-21(26)12-25)14-31-15-24(16-31)28(32)30-4/h5,8-12,18,24H,6-7,14-17H2,1-4H3,(H,30,32)
InChIKeyHEPRAQYZWPDBPI-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.32
Rot. Bonds8

About 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide

1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176999697) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176999697
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc3CC2)C1
InChIInChI=1S/C28H33N3O3/c1-18(2)34-27-10-5-20(11-23(27)13-29)17-33-25-8-9-26-19(3)22(7-6-21(26)12-25)14-31-15-24(16-31)28(32)30-4/h5,8-12,18,24H,6-7,14-17H2,1-4H3,(H,30,32)
InChIKeyHEPRAQYZWPDBPI-UHFFFAOYSA-N
XLogP4.32
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999810
1-[[6-[(3-fluoro-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67195498
N-methyl-1-[[1-methyl-6-[(6-propan-2-yl-3-pyridinyl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 176999819
1-[[6-[(4-chloro-3-cyanophenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999684
1-[[6-[[3-chloro-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999671
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999728
N-methyl-1-[[1-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 176999909
1-[[4-[(4-cyano-5-propan-2-yloxy-2-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930270
1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999807
1-[[6-[(2-methoxy-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67194979
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide (CID 176999697) is 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(OC(C)C)c(C#N)c4)cc3CC2)C1.
What is the InChIKey of 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is HEPRAQYZWPDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18(2)34-27-10-5-20(11-23(27)13-29)17-33-25-8-9-26-19(3)22(7-6-21(26)12-25)14-31-15-24(16-31)28(32)30-4/h5,8-12,18,24H,6-7,14-17H2,1-4H3,(H,30,32).
What are the key properties of 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176999697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).