N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide

C18H28N4O4 — CID 111146206

IUPACN-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28N4O4/c1-19-18(20-9-5-6-16(23)21-12-7-8-12)22-13-10-14(24-2)17(26-4)15(11-13)25-3/h10-12H,5-9H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyGUGQAQMRQYSPFS-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.76
Rot. Bonds9

About N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide (PubChem CID 111146206) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
PubChem CID111146206
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC NameN-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28N4O4/c1-19-18(20-9-5-6-16(23)21-12-7-8-12)22-13-10-14(24-2)17(26-4)15(11-13)25-3/h10-12H,5-9H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyGUGQAQMRQYSPFS-UHFFFAOYSA-N
XLogP1.76
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
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

N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]acetamide
CID 111146228
N-cyclopropyl-4-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111222561
N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
N-cyclopropyl-4-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111640974
N-cyclopropyl-4-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111895894
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide (CID 111146206) is N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide?
The InChIKey is GUGQAQMRQYSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-19-18(20-9-5-6-16(23)21-12-7-8-12)22-13-10-14(24-2)17(26-4)15(11-13)25-3/h10-12H,5-9H2,1-4H3,(H,21,23)(H2,19,20,22).
What are the key properties of N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide has a molecular weight of 364.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).