4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C17H26BrIN4O — CID 111292922

IUPAC4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-3-4-16(23)21-15-9-10-15)22(2)12-13-5-7-14(18)8-6-13;/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)(H,21,23);1H
InChIKeyRUEBJDONRCBNIN-UHFFFAOYSA-N
MW509.23 g/mol
LogP3.13
Rot. Bonds7

About 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111292922) has the molecular formula C17H26BrIN4O and a molecular weight of 509.23 g/mol. Its IUPAC name is 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111292922
Molecular FormulaC17H26BrIN4O
Molecular Weight509.23 g/mol
Exact Mass508.03
IUPAC Name4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-3-4-16(23)21-15-9-10-15)22(2)12-13-5-7-14(18)8-6-13;/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)(H,21,23);1H
InChIKeyRUEBJDONRCBNIN-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.23
LogP ≤ 53.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
CID 110951957
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
N-[(4-bromophenyl)methyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 134057080
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111292953
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
CID 110951961
1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293128

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111292922) is 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is RUEBJDONRCBNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O.HI/c1-19-17(20-11-3-4-16(23)21-15-9-10-15)22(2)12-13-5-7-14(18)8-6-13;/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)(H,21,23);1H.
What are the key properties of 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 509.23 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111292922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).