N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide

C19H28N6O — CID 111906029

IUPACN-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H28N6O/c1-3-20-19(21-11-4-14-25-15-5-12-23-25)22-13-10-17-6-8-18(9-7-17)24-16(2)26/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyNCFVXHBQIIVQDA-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.03
Rot. Bonds9

About N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111906029) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111906029
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H28N6O/c1-3-20-19(21-11-4-14-25-15-5-12-23-25)22-13-10-17-6-8-18(9-7-17)24-16(2)26/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyNCFVXHBQIIVQDA-UHFFFAOYSA-N
XLogP2.03
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
CID 111903911
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[N-ethyl-N'-(3-indol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111341582
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111906029) is N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCCn1cccn1)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is NCFVXHBQIIVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-3-20-19(21-11-4-14-25-15-5-12-23-25)22-13-10-17-6-8-18(9-7-17)24-16(2)26/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,24,26)(H2,20,21,22).
What are the key properties of N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 356.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111906029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).