N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide

C17H25ClN4O — CID 111305603

IUPACN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN4O/c1-3-19-17(21-10-9-20-16(23)14-7-8-14)22(2)12-13-5-4-6-15(18)11-13/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyLOFSYAGLNKGNPX-UHFFFAOYSA-N
MW336.87 g/mol
LogP2.26
Rot. Bonds7

About N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide

N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111305603) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
PubChem CID111305603
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC NameN-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN4O/c1-3-19-17(21-10-9-20-16(23)14-7-8-14)22(2)12-13-5-4-6-15(18)11-13/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyLOFSYAGLNKGNPX-UHFFFAOYSA-N
XLogP2.26
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111305322
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
3-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111305542
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (CID 111305603) is N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is LOFSYAGLNKGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-3-19-17(21-10-9-20-16(23)14-7-8-14)22(2)12-13-5-4-6-15(18)11-13/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 336.87 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111305603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).