N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C21H29N7O2 — CID 111927706

IUPACN-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H29N7O2/c1-2-22-21(24-11-10-23-20(30)17-7-8-17)25-14-16-5-3-6-18(13-16)27-19(29)15-28-12-4-9-26-28/h3-6,9,12-13,17H,2,7-8,10-11,14-15H2,1H3,(H,23,30)(H,27,29)(H2,22,24,25)
InChIKeyJORVYKNFUYXURK-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.10
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927706) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927706
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H29N7O2/c1-2-22-21(24-11-10-23-20(30)17-7-8-17)25-14-16-5-3-6-18(13-16)27-19(29)15-28-12-4-9-26-28/h3-6,9,12-13,17H,2,7-8,10-11,14-15H2,1H3,(H,23,30)(H,27,29)(H2,22,24,25)
InChIKeyJORVYKNFUYXURK-UHFFFAOYSA-N
XLogP1.10
TPSA112.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111581543

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927706) is N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is JORVYKNFUYXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-2-22-21(24-11-10-23-20(30)17-7-8-17)25-14-16-5-3-6-18(13-16)27-19(29)15-28-12-4-9-26-28/h3-6,9,12-13,17H,2,7-8,10-11,14-15H2,1H3,(H,23,30)(H,27,29)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).