N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide

C23H30ClN5O2 — CID 111133481

IUPACN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30ClN5O2/c1-17-8-9-19(18(24)16-17)27-22(30)10-11-26-23(25-2)29-14-12-28(13-15-29)20-6-4-5-7-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyMHHSFGZONHTCLL-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.38
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide

N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide (PubChem CID 111133481) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
PubChem CID111133481
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H30ClN5O2/c1-17-8-9-19(18(24)16-17)27-22(30)10-11-26-23(25-2)29-14-12-28(13-15-29)20-6-4-5-7-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyMHHSFGZONHTCLL-UHFFFAOYSA-N
XLogP3.38
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111185637
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111132941
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
N-(2,4-dichlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653668
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
2-(2,5-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004130
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111217566
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133799

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide (CID 111133481) is N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
The InChIKey is MHHSFGZONHTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-17-8-9-19(18(24)16-17)27-22(30)10-11-26-23(25-2)29-14-12-28(13-15-29)20-6-4-5-7-21(20)31-3/h4-9,16H,10-15H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide?
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide has a molecular weight of 443.98 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide is sourced from PubChem (CID 111133481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).