4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

C22H38N6O — CID 111290033

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C22H38N6O/c1-23-22(24-9-5-11-26-12-6-10-25(2)13-14-26)28-17-15-27(16-18-28)20-7-4-8-21(19-20)29-3/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,23,24)
InChIKeyRSNFNVXRNXCUBS-UHFFFAOYSA-N
MW402.59 g/mol
LogP1.42
Rot. Bonds6

About 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111290033) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111290033
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCN1CCCN(C)CC1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C22H38N6O/c1-23-22(24-9-5-11-26-12-6-10-25(2)13-14-26)28-17-15-27(16-18-28)20-7-4-8-21(19-20)29-3/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,23,24)
InChIKeyRSNFNVXRNXCUBS-UHFFFAOYSA-N
XLogP1.42
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 111290223
4-(3-methoxyphenyl)-N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111290604
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
4-(3-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111290797
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
CID 111133741
N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111499497
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (CID 111290033) is 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is C/N=C(\NCCCN1CCCN(C)CC1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is RSNFNVXRNXCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-23-22(24-9-5-11-26-12-6-10-25(2)13-14-26)28-17-15-27(16-18-28)20-7-4-8-21(19-20)29-3/h4,7-8,19H,5-6,9-18H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 402.59 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).