N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide

C12H26N4O — CID 111228643

IUPACN-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
SMILESCCCN/C(=N\C)NCCC(=O)NC(C)CC
InChIInChI=1S/C12H26N4O/c1-5-8-14-12(13-4)15-9-7-11(17)16-10(3)6-2/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15)
InChIKeyDCODLHVVVKIIPC-UHFFFAOYSA-N
MW242.37 g/mol
LogP0.87
Rot. Bonds7

About N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide

N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide (PubChem CID 111228643) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
PubChem CID111228643
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC NameN-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
SMILESCCCN/C(=N\C)NCCC(=O)NC(C)CC
InChIInChI=1S/C12H26N4O/c1-5-8-14-12(13-4)15-9-7-11(17)16-10(3)6-2/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15)
InChIKeyDCODLHVVVKIIPC-UHFFFAOYSA-N
XLogP0.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110942520
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734
N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111415168
N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-N-propylpropanamide
CID 54901154
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
N-butan-2-yl-3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111706383
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-hydroxypentanamide
CID 79192929

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide (CID 111228643) is N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide is CCCN/C(=N\C)NCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide?
The InChIKey is DCODLHVVVKIIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O/c1-5-8-14-12(13-4)15-9-7-11(17)16-10(3)6-2/h10H,5-9H2,1-4H3,(H,16,17)(H2,13,14,15).
What are the key properties of N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide?
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide has a molecular weight of 242.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 111228643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).