(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide

C16H23N3O2 — CID 96531118

IUPAC(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide
SMILESCCCOc1cccc(N[C@H](C)C(=O)N(C)CCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-4-11-21-15-8-5-7-14(12-15)18-13(2)16(20)19(3)10-6-9-17/h5,7-8,12-13,18H,4,6,10-11H2,1-3H3/t13-/m1/s1
InChIKeyMBZSYDBIELNMTF-CYBMUJFWSA-N
MW289.38 g/mol
LogP2.65
Rot. Bonds8

About (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide

(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide (PubChem CID 96531118) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide
PubChem CID96531118
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide
SMILESCCCOc1cccc(N[C@H](C)C(=O)N(C)CCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-4-11-21-15-8-5-7-14(12-15)18-13(2)16(20)19(3)10-6-9-17/h5,7-8,12-13,18H,4,6,10-11H2,1-3H3/t13-/m1/s1
InChIKeyMBZSYDBIELNMTF-CYBMUJFWSA-N
XLogP2.65
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
CID 86910162
(2R)-N-(2-cyanoethyl)-N-methyl-2-[4-(pyridin-3-ylmethoxy)anilino]propanamide
CID 96531356
N-(2-cyanoethyl)-N-methyl-4-propoxybenzamide
CID 8778883
4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
N-butyl-N-methyl-2-(3-methylanilino)propanamide
CID 112501604
N-(2-cyanoethyl)-2-(3-fluoro-4-pyrrolidin-1-ylanilino)-N-methylpropanamide
CID 56805411
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-(cyanomethyl)-N-methyl-3-propoxybenzamide
CID 62253083
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
N-(2-cyanoethyl)-2-[(1-ethylpyrazol-4-yl)amino]-N-methylpropanamide
CID 86791846

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide (CID 96531118) is (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide is CCCOc1cccc(N[C@H](C)C(=O)N(C)CCC#N)c1.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide?
The InChIKey is MBZSYDBIELNMTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-11-21-15-8-5-7-14(12-15)18-13(2)16(20)19(3)10-6-9-17/h5,7-8,12-13,18H,4,6,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide?
(2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide has a molecular weight of 289.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-N-methyl-2-(3-propoxyanilino)propanamide is sourced from PubChem (CID 96531118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).