2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

C21H35N5O2 — CID 111763741

IUPAC2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1
InChIInChI=1S/C21H35N5O2/c1-5-12-26-13-10-18(11-14-26)24-21(23-16-20(27)25(2)3)22-15-17-6-8-19(28-4)9-7-17/h6-9,18H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyOUIAWMLONNODNR-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.69
Rot. Bonds8

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111763741) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111763741
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1
InChIInChI=1S/C21H35N5O2/c1-5-12-26-13-10-18(11-14-26)24-21(23-16-20(27)25(2)3)22-15-17-6-8-19(28-4)9-7-17/h6-9,18H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyOUIAWMLONNODNR-UHFFFAOYSA-N
XLogP1.69
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.69
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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039672
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841723
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039212
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048288
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048287
2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049693
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040252
2-[[N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110047310
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091
2-[[N'-[(4-methoxyphenyl)methyl]-N-(4-phenylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039504
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111763741) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCCN1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.
What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is OUIAWMLONNODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-12-26-13-10-18(11-14-26)24-21(23-16-20(27)25(2)3)22-15-17-6-8-19(28-4)9-7-17/h6-9,18H,5,10-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 389.54 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111763741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).