4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide

C14H19N3O — CID 123828688

IUPAC4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide
SMILES[C-]#[N+]C(C)(C)Nc1ccc(CCCC(N)=O)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,16-3)17-12-9-7-11(8-10-12)5-4-6-13(15)18/h7-10,17H,4-6H2,1-2H3,(H2,15,18)
InChIKeyNWAPONHPOCZGEK-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.56
Rot. Bonds6

About 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide

4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide (PubChem CID 123828688) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide
PubChem CID123828688
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide
SMILES[C-]#[N+]C(C)(C)Nc1ccc(CCCC(N)=O)cc1
InChIInChI=1S/C14H19N3O/c1-14(2,16-3)17-12-9-7-11(8-10-12)5-4-6-13(15)18/h7-10,17H,4-6H2,1-2H3,(H2,15,18)
InChIKeyNWAPONHPOCZGEK-UHFFFAOYSA-N
XLogP2.56
TPSA59.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)butanamide
CID 20619639
ethane;4-(4-ethylphenyl)butanamide
CID 142203218
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
3-(4-propylanilino)propanamide
CID 43244066
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
5-[4-(ethylamino)phenyl]pentan-2-one
CID 71063356
4-(4-sulfamoylphenyl)butanamide
CID 145476026
methyl 4-[4-[(2-isocyanoacetyl)amino]phenyl]butanoate
CID 58918772
5-(4-methoxyphenyl)pentanamide
CID 134389506
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide?
The IUPAC name of 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide (CID 123828688) is 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide.
What is the SMILES notation for 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide?
The canonical SMILES for 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide is [C-]#[N+]C(C)(C)Nc1ccc(CCCC(N)=O)cc1.
What is the InChIKey of 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide?
The InChIKey is NWAPONHPOCZGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,16-3)17-12-9-7-11(8-10-12)5-4-6-13(15)18/h7-10,17H,4-6H2,1-2H3,(H2,15,18).
What are the key properties of 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide?
4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide has a molecular weight of 245.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide is sourced from PubChem (CID 123828688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).