2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine

C14H35N15 — CID 87616224

IUPAC2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine
SMILESC/N=C(/N)NC(CN/C(N)=N/C)(CC(N/C(N)=N/C)N/C(N)=N/C)N/C(N)=N/C
InChIInChI=1S/C14H35N15/c1-20-9(15)25-7-14(28-12(18)23-4,29-13(19)24-5)6-8(26-10(16)21-2)27-11(17)22-3/h8H,6-7H2,1-5H3,(H3,15,20,25)(H3,16,21,26)(H3,17,22,27)(H3,18,23,28)(H3,19,24,29)
InChIKeyIHSKLINODUWURY-UHFFFAOYSA-N
MW413.54 g/mol
LogP-4.93
Rot. Bonds8

About 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine

2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine (PubChem CID 87616224) has the molecular formula C14H35N15 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine
PubChem CID87616224
Molecular FormulaC14H35N15
Molecular Weight413.54 g/mol
Exact Mass413.32
IUPAC Name2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine
SMILESC/N=C(/N)NC(CN/C(N)=N/C)(CC(N/C(N)=N/C)N/C(N)=N/C)N/C(N)=N/C
InChIInChI=1S/C14H35N15/c1-20-9(15)25-7-14(28-12(18)23-4,29-13(19)24-5)6-8(26-10(16)21-2)27-11(17)22-3/h8H,6-7H2,1-5H3,(H3,15,20,25)(H3,16,21,26)(H3,17,22,27)(H3,18,23,28)(H3,19,24,29)
InChIKeyIHSKLINODUWURY-UHFFFAOYSA-N
XLogP-4.93
TPSA252.05 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 5-4.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-methylbutyl)-2-methylguanidine
CID 62999063
1-(hydroxymethyl)-2-methylguanidine
CID 134159651
1-(3-ethylpentan-3-yl)-2-methylguanidine
CID 65042338
1-[2-(4-tert-butylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109467640
1-(1-hydroxypropan-2-yl)-2-methylguanidine
CID 62359529
1-[(2S)-2-hydroxypropyl]-2-methylguanidine
CID 130678429
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
3-[(N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 115600936
1-butyl-2-methylguanidine;propane
CID 163254942
2-methyl-1-(4-methyl-3-oxopentyl)guanidine
CID 58774105
2-methyl-1-(2-sulfamoylethyl)guanidine
CID 62358628
2-methyl-1-[tris(dimethylamino)methyl]guanidine
CID 57200602

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine?
The IUPAC name of 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine (CID 87616224) is 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine?
The canonical SMILES for 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine is C/N=C(/N)NC(CN/C(N)=N/C)(CC(N/C(N)=N/C)N/C(N)=N/C)N/C(N)=N/C.
What is the InChIKey of 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine?
The InChIKey is IHSKLINODUWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H35N15/c1-20-9(15)25-7-14(28-12(18)23-4,29-13(19)24-5)6-8(26-10(16)21-2)27-11(17)22-3/h8H,6-7H2,1-5H3,(H3,15,20,25)(H3,16,21,26)(H3,17,22,27)(H3,18,23,28)(H3,19,24,29).
What are the key properties of 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine?
2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine has a molecular weight of 413.54 g/mol, XLogP of -4.93, 8 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1,2,4,4-tetrakis[(N'-methylcarbamimidoyl)amino]butan-2-yl]guanidine is sourced from PubChem (CID 87616224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).