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

C16H32N4O2 — CID 111390765

IUPACN-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C16H32N4O2/c1-4-13(2)20-15(21)8-10-19-16(17-3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyMOEKUQNISRINLP-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.27
Rot. Bonds11

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

N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111390765) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111390765
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC NameN-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C16H32N4O2/c1-4-13(2)20-15(21)8-10-19-16(17-3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyMOEKUQNISRINLP-UHFFFAOYSA-N
XLogP1.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.27
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

N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169
3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111392238
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110942520
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111222698
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111390765) is N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NCCCOCC1CC1.
What is the InChIKey of N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is MOEKUQNISRINLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-13(2)20-15(21)8-10-19-16(17-3)18-9-5-11-22-12-14-6-7-14/h13-14H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 312.46 g/mol, XLogP of 1.27, 11 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-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111390765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).