(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium

C17H20Cl2N3O2+ — CID 117071921

IUPAC(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium
SMILESO=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O
InChIInChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24)/p+1
InChIKeyZTLHNGCVRZQIRX-UHFFFAOYSA-O
MW369.27 g/mol
LogP2.97
Rot. Bonds7

About (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium

(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium (PubChem CID 117071921) has the molecular formula C17H20Cl2N3O2+ and a molecular weight of 369.27 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium
PubChem CID117071921
Molecular FormulaC17H20Cl2N3O2+
Molecular Weight369.27 g/mol
Exact Mass368.09
IUPAC Name(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium
SMILESO=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O
InChIInChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24)/p+1
InChIKeyZTLHNGCVRZQIRX-UHFFFAOYSA-O
XLogP2.97
TPSA77.97 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium?
The IUPAC name of (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium (CID 117071921) is (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium.
What is the SMILES notation for (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium?
The canonical SMILES for (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium is O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccccc1O.
What is the InChIKey of (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium?
The InChIKey is ZTLHNGCVRZQIRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24)/p+1.
What are the key properties of (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium?
(3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium has a molecular weight of 369.27 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl-[3-[(2-hydroxyphenyl)carbamoylamino]propyl]azanium is sourced from PubChem (CID 117071921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).