N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

C19H23BrN4O2 — CID 111251457

IUPACN-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C19H23BrN4O2/c1-21-19(23-13-14-4-3-5-17(12-14)26-2)22-11-10-18(25)24-16-8-6-15(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyZMPRQVLTMOTZRS-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.15
Rot. Bonds7

About N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111251457) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111251457
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC NameN-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C19H23BrN4O2/c1-21-19(23-13-14-4-3-5-17(12-14)26-2)22-11-10-18(25)24-16-8-6-15(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyZMPRQVLTMOTZRS-UHFFFAOYSA-N
XLogP3.15
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111879231
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111251614
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856
2-(4-bromoanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 31525110
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111266746
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869112
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111251457) is N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1cccc(OC)c1.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is ZMPRQVLTMOTZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-21-19(23-13-14-4-3-5-17(12-14)26-2)22-11-10-18(25)24-16-8-6-15(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 419.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).