[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid

C16H18N4O2 — CID 141301778

IUPAC[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C16H18N4O2/c1-2-3-14(20-16(21)22)15-8-10(6-7-19-15)12-5-4-11(17)9-13(12)18/h2,4-9,14,20H,1,3,17-18H2,(H,21,22)/t14-/m0/s1
InChIKeyVLBVWESBJMTSOK-AWEZNQCLSA-N
MW298.35 g/mol
LogP2.80
Rot. Bonds5

About [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid

[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 141301778) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
PubChem CID141301778
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C16H18N4O2/c1-2-3-14(20-16(21)22)15-8-10(6-7-19-15)12-5-4-11(17)9-13(12)18/h2,4-9,14,20H,1,3,17-18H2,(H,21,22)/t14-/m0/s1
InChIKeyVLBVWESBJMTSOK-AWEZNQCLSA-N
XLogP2.80
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid (CID 141301778) is [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@H](NC(=O)O)c1cc(-c2ccc(N)cc2N)ccn1.
What is the InChIKey of [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The InChIKey is VLBVWESBJMTSOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-3-14(20-16(21)22)15-8-10(6-7-19-15)12-5-4-11(17)9-13(12)18/h2,4-9,14,20H,1,3,17-18H2,(H,21,22)/t14-/m0/s1.
What are the key properties of [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid?
[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid has a molecular weight of 298.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 141301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).