N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide

C24H34IN5O2 — CID 111242850

IUPACN-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-25-24(26-14-13-23(30)27(2)19-20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-9-11-22(31-3)12-10-21;/h4-12H,13-19H2,1-3H3,(H,25,26);1H
InChIKeyKKBLDIRZQWWQQI-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.06
Rot. Bonds7

About N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111242850) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111242850
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC NameN-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-25-24(26-14-13-23(30)27(2)19-20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-9-11-22(31-3)12-10-21;/h4-12H,13-19H2,1-3H3,(H,25,26);1H
InChIKeyKKBLDIRZQWWQQI-UHFFFAOYSA-N
XLogP3.06
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-methylpropanamide
CID 111959325
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378987
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242895
N-(2-methoxyethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961380
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111242850) is N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is KKBLDIRZQWWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-25-24(26-14-13-23(30)27(2)19-20-7-5-4-6-8-20)29-17-15-28(16-18-29)21-9-11-22(31-3)12-10-21;/h4-12H,13-19H2,1-3H3,(H,25,26);1H.
What are the key properties of N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).