N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane

C22H33N3O2 — CID 145225808

IUPACN-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane
SMILESC/C=C\C(NC(=O)c1ccc(OC2CNC2)cc1)=C(/C)N.CC.CC#CC
InChIInChI=1S/C16H21N3O2.C4H6.C2H6/c1-3-4-15(11(2)17)19-16(20)12-5-7-13(8-6-12)21-14-9-18-10-14;1-3-4-2;1-2/h3-8,14,18H,9-10,17H2,1-2H3,(H,19,20);1-2H3;1-2H3/b4-3-,15-11-;;
InChIKeyCMGUUFLYBPHPKX-DTRPNYDCSA-N
MW371.53 g/mol
LogP3.59
Rot. Bonds5

About N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane

N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane (PubChem CID 145225808) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane.

Molecular Properties

Compound NameN-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane
PubChem CID145225808
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane
SMILESC/C=C\C(NC(=O)c1ccc(OC2CNC2)cc1)=C(/C)N.CC.CC#CC
InChIInChI=1S/C16H21N3O2.C4H6.C2H6/c1-3-4-15(11(2)17)19-16(20)12-5-7-13(8-6-12)21-14-9-18-10-14;1-3-4-2;1-2/h3-8,14,18H,9-10,17H2,1-2H3,(H,19,20);1-2H3;1-2H3/b4-3-,15-11-;;
InChIKeyCMGUUFLYBPHPKX-DTRPNYDCSA-N
XLogP3.59
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane?
The IUPAC name of N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane (CID 145225808) is N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane.
What is the SMILES notation for N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane?
The canonical SMILES for N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane is C/C=C\C(NC(=O)c1ccc(OC2CNC2)cc1)=C(/C)N.CC.CC#CC.
What is the InChIKey of N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane?
The InChIKey is CMGUUFLYBPHPKX-DTRPNYDCSA-N. The full InChI is InChI=1S/C16H21N3O2.C4H6.C2H6/c1-3-4-15(11(2)17)19-16(20)12-5-7-13(8-6-12)21-14-9-18-10-14;1-3-4-2;1-2/h3-8,14,18H,9-10,17H2,1-2H3,(H,19,20);1-2H3;1-2H3/b4-3-,15-11-;;.
What are the key properties of N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane?
N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane has a molecular weight of 371.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane is sourced from PubChem (CID 145225808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).