3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C19H29BrN4O — CID 111649898

IUPAC3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCC(=O)NC(C)C
InChIInChI=1S/C19H29BrN4O/c1-4-21-18(22-12-9-17(25)24-14(2)3)23-13-19(10-11-19)15-7-5-6-8-16(15)20/h5-8,14H,4,9-13H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyYNJAUCGRHDAGIN-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.95
Rot. Bonds8

About 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111649898) has the molecular formula C19H29BrN4O and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111649898
Molecular FormulaC19H29BrN4O
Molecular Weight409.37 g/mol
Exact Mass408.15
IUPAC Name3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCC(=O)NC(C)C
InChIInChI=1S/C19H29BrN4O/c1-4-21-18(22-12-9-17(25)24-14(2)3)23-13-19(10-11-19)15-7-5-6-8-16(15)20/h5-8,14H,4,9-13H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyYNJAUCGRHDAGIN-UHFFFAOYSA-N
XLogP2.95
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.95
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'}

Analyze 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111986469
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111638665
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111649969
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981425
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110970973
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111649898) is 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YNJAUCGRHDAGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O/c1-4-21-18(22-12-9-17(25)24-14(2)3)23-13-19(10-11-19)15-7-5-6-8-16(15)20/h5-8,14H,4,9-13H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 409.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111649898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).