N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C20H33BrN4O2 — CID 111763989

IUPACN-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCCCOCCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H33BrN4O2/c1-4-5-14-27-15-8-12-23-20(22-2)24-13-11-19(26)25(3)16-17-9-6-7-10-18(17)21/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyBHWWPYRGOCKYKK-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.17
Rot. Bonds12

About N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111763989) has the molecular formula C20H33BrN4O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111763989
Molecular FormulaC20H33BrN4O2
Molecular Weight441.41 g/mol
Exact Mass440.18
IUPAC NameN-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCCCOCCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H33BrN4O2/c1-4-5-14-27-15-8-12-23-20(22-2)24-13-11-19(26)25(3)16-17-9-6-7-10-18(17)21/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyBHWWPYRGOCKYKK-UHFFFAOYSA-N
XLogP3.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111768171
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N-[(2-bromophenyl)methyl]-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111764586
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
CID 111275855
3-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methylbutanamide
CID 120500697
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
4-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]pentanamide
CID 120562543
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111763989) is N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is CCCCOCCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is BHWWPYRGOCKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN4O2/c1-4-5-14-27-15-8-12-23-20(22-2)24-13-11-19(26)25(3)16-17-9-6-7-10-18(17)21/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 441.41 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111763989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).