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

C17H25BrN4O — CID 111276053

IUPACN-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H25BrN4O/c1-3-19-17(21-11-10-20-16(23)13-8-9-13)22(2)12-14-6-4-5-7-15(14)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyIHWLQRRKGSDZTR-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.37
Rot. Bonds7

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

N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111276053) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
PubChem CID111276053
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC NameN-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C17H25BrN4O/c1-3-19-17(21-11-10-20-16(23)13-8-9-13)22(2)12-14-6-4-5-7-15(14)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyIHWLQRRKGSDZTR-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.37
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-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111276199
N-[2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111305603
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide (CID 111276053) is N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCNC(=O)C1CC1)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is IHWLQRRKGSDZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-3-19-17(21-11-10-20-16(23)13-8-9-13)22(2)12-14-6-4-5-7-15(14)18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 381.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111276053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).