N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide

C16H23N3O2 — CID 60957207

IUPACN-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O2/c1-3-13(2)19-16(20)8-10-18-12-14-4-6-15(7-5-14)21-11-9-17/h4-7,13,18H,3,8,10-12H2,1-2H3,(H,19,20)
InChIKeyUQUDCVOVMVCXRU-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.98
Rot. Bonds9

About N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide

N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide (PubChem CID 60957207) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
PubChem CID60957207
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O2/c1-3-13(2)19-16(20)8-10-18-12-14-4-6-15(7-5-14)21-11-9-17/h4-7,13,18H,3,8,10-12H2,1-2H3,(H,19,20)
InChIKeyUQUDCVOVMVCXRU-UHFFFAOYSA-N
XLogP1.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
N-butan-2-yl-3-[(2-cyano-4-pyridinyl)methylamino]propanamide
CID 63883080
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide
CID 78894946
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide (CID 60957207) is N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide is CCC(C)NC(=O)CCNCc1ccc(OCC#N)cc1.
What is the InChIKey of N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide?
The InChIKey is UQUDCVOVMVCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-13(2)19-16(20)8-10-18-12-14-4-6-15(7-5-14)21-11-9-17/h4-7,13,18H,3,8,10-12H2,1-2H3,(H,19,20).
What are the key properties of N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide?
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide has a molecular weight of 289.38 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide is sourced from PubChem (CID 60957207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).