N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C24H34N4O3 — CID 109460448

IUPACN-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1
InChIInChI=1S/C24H34N4O3/c1-5-18(2)27-23(29)20-12-10-19(11-13-20)17-26-24(25-3)28-21-8-6-9-22(16-21)31-15-7-14-30-4/h6,8-13,16,18H,5,7,14-15,17H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyXIHCSVSWTAJLQS-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.82
Rot. Bonds11

About N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 109460448) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID109460448
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1
InChIInChI=1S/C24H34N4O3/c1-5-18(2)27-23(29)20-12-10-19(11-13-20)17-26-24(25-3)28-21-8-6-9-22(16-21)31-15-7-14-30-4/h6,8-13,16,18H,5,7,14-15,17H2,1-4H3,(H,27,29)(H2,25,26,28)
InChIKeyXIHCSVSWTAJLQS-UHFFFAOYSA-N
XLogP3.82
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-butyl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109460825
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 109460416
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111005239
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 109461178
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109462413
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 109460448) is N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1ccc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is XIHCSVSWTAJLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-18(2)27-23(29)20-12-10-19(11-13-20)17-26-24(25-3)28-21-8-6-9-22(16-21)31-15-7-14-30-4/h6,8-13,16,18H,5,7,14-15,17H2,1-4H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 426.56 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 109460448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).