3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide

C18H27BrN4O — CID 111650050

IUPAC3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H27BrN4O/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(9-10-18)13-7-5-6-8-14(13)19/h5-8H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23)
InChIKeyQHHUDDRENGXHNO-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.55
Rot. Bonds7

About 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide

3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide (PubChem CID 111650050) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
PubChem CID111650050
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H27BrN4O/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(9-10-18)13-7-5-6-8-14(13)19/h5-8H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23)
InChIKeyQHHUDDRENGXHNO-UHFFFAOYSA-N
XLogP2.55
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111639087
3-[bis(ethylamino)methylideneamino]-2,2-dimethylpropanamide
CID 110916054
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111650055
2-amino-N-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methylpentanamide
CID 119800186
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111986469
2-amino-N-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-phenylpropanamide;hydrochloride
CID 120593131
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111650022
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-hydroxyethyl)urea
CID 111458940
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide (CID 111650050) is 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide is CCN/C(=N\CC(C)(C)C(N)=O)NCC1(c2ccccc2Br)CC1.
What is the InChIKey of 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
The InChIKey is QHHUDDRENGXHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-4-21-16(22-11-17(2,3)15(20)24)23-12-18(9-10-18)13-7-5-6-8-14(13)19/h5-8H,4,9-12H2,1-3H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide?
3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide has a molecular weight of 395.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-(2-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111650050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).