N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide

C17H25BrN4O — CID 111808102

IUPACN-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)CCN/C(N)=N/CC1CCC1
InChIInChI=1S/C17H25BrN4O/c1-22(12-14-7-2-3-8-15(14)18)16(23)9-10-20-17(19)21-11-13-5-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H3,19,20,21)
InChIKeyRLJDOFZWMDWQQR-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.50
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide

N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111808102) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
PubChem CID111808102
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC NameN-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)CCN/C(N)=N/CC1CCC1
InChIInChI=1S/C17H25BrN4O/c1-22(12-14-7-2-3-8-15(14)18)16(23)9-10-20-17(19)21-11-13-5-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H3,19,20,21)
InChIKeyRLJDOFZWMDWQQR-UHFFFAOYSA-N
XLogP2.50
TPSA70.72 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 ≤ 52.50
H-Bond Donors ≤ 52
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

N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 119321926
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46429667
3-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methylbutanamide
CID 120500697
N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111760886
N-[(2-bromophenyl)methyl]-2-cycloheptyl-N-methylacetamide
CID 114457955
1-[2-[benzyl(methyl)amino]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111078743
4-amino-N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]pentanamide
CID 120562543
2-(cyclobutylmethyl)-1-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031290
N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111768171
N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]-2-methyl-3-(methylamino)propanamide
CID 119780688
N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide
CID 119128773
3-[[amino(anilino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111117568

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide (CID 111808102) is N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide is CN(Cc1ccccc1Br)C(=O)CCN/C(N)=N/CC1CCC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is RLJDOFZWMDWQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-22(12-14-7-2-3-8-15(14)18)16(23)9-10-20-17(19)21-11-13-5-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H3,19,20,21).
What are the key properties of N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide?
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 381.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111808102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).