N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide

C22H27N3O2 — CID 46995679

IUPACN-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
SMILESC=CCN(Cc1ccccn1)C(=O)CCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C22H27N3O2/c1-4-15-25(16-18-9-7-8-14-23-18)22(27)13-12-21(26)24-20-11-6-5-10-19(20)17(2)3/h4-11,14,17H,1,12-13,15-16H2,2-3H3,(H,24,26)
InChIKeyMHOKZSAPNFDGIJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.14
Rot. Bonds9

About N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide

N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide (PubChem CID 46995679) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
PubChem CID46995679
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
SMILESC=CCN(Cc1ccccn1)C(=O)CCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C22H27N3O2/c1-4-15-25(16-18-9-7-8-14-23-18)22(27)13-12-21(26)24-20-11-6-5-10-19(20)17(2)3/h4-11,14,17H,1,12-13,15-16H2,2-3H3,(H,24,26)
InChIKeyMHOKZSAPNFDGIJ-UHFFFAOYSA-N
XLogP4.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
CID 23737954
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 39349109
4-amino-N-(2-propan-2-ylphenyl)pentanamide;hydrochloride
CID 120558713
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
2-[methylsulfonyl(prop-2-enyl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113148147
2,2-dimethyl-N-(2-propan-2-ylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963400
N-prop-2-enyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)acetamide
CID 56750676
3-[acetyl(prop-2-enyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113115644
3-amino-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 71828995
N-(2-hydroxyethyl)-N-prop-2-enyl-3-pyridin-2-ylpropanamide
CID 113340650
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide?
The IUPAC name of N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide (CID 46995679) is N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide.
What is the SMILES notation for N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide?
The canonical SMILES for N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide is C=CCN(Cc1ccccn1)C(=O)CCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide?
The InChIKey is MHOKZSAPNFDGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-4-15-25(16-18-9-7-8-14-23-18)22(27)13-12-21(26)24-20-11-6-5-10-19(20)17(2)3/h4-11,14,17H,1,12-13,15-16H2,2-3H3,(H,24,26).
What are the key properties of N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide?
N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide has a molecular weight of 365.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylphenyl)-N'-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide is sourced from PubChem (CID 46995679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).