methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate

C14H29N3O2 — CID 111173531

IUPACmethyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC(C)CCCC(C)C
InChIInChI=1S/C14H29N3O2/c1-11(2)7-6-8-12(3)17-14(15-4)16-10-9-13(18)19-5/h11-12H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyNZHUOFZKSXNLIO-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.93
Rot. Bonds8

About methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate (PubChem CID 111173531) has the molecular formula C14H29N3O2 and a molecular weight of 271.41 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
PubChem CID111173531
Molecular FormulaC14H29N3O2
Molecular Weight271.41 g/mol
Exact Mass271.23
IUPAC Namemethyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC(C)CCCC(C)C
InChIInChI=1S/C14H29N3O2/c1-11(2)7-6-8-12(3)17-14(15-4)16-10-9-13(18)19-5/h11-12H,6-10H2,1-5H3,(H2,15,16,17)
InChIKeyNZHUOFZKSXNLIO-UHFFFAOYSA-N
XLogP1.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
1-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173741
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
CID 110944771
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173843
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate (CID 111173531) is methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NC(C)CCCC(C)C.
What is the InChIKey of methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate?
The InChIKey is NZHUOFZKSXNLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-11(2)7-6-8-12(3)17-14(15-4)16-10-9-13(18)19-5/h11-12H,6-10H2,1-5H3,(H2,15,16,17).
What are the key properties of methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate has a molecular weight of 271.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111173531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).