N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide

C12H26N4O2 — CID 110942520

IUPACN-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N/C)NCCOC
InChIInChI=1S/C12H26N4O2/c1-5-10(2)16-11(17)6-7-14-12(13-3)15-8-9-18-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15)
InChIKeyPVVXKXGFCSEAAG-UHFFFAOYSA-N
MW258.37 g/mol
LogP0.10
Rot. Bonds8

About N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 110942520) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID110942520
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC NameN-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N/C)NCCOC
InChIInChI=1S/C12H26N4O2/c1-5-10(2)16-11(17)6-7-14-12(13-3)15-8-9-18-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15)
InChIKeyPVVXKXGFCSEAAG-UHFFFAOYSA-N
XLogP0.10
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110942502
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111415168
N-butan-2-yl-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111404237
N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 110942520) is N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N/C)NCCOC.
What is the InChIKey of N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is PVVXKXGFCSEAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-5-10(2)16-11(17)6-7-14-12(13-3)15-8-9-18-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15).
What are the key properties of N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 258.37 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 110942520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).