2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide

C18H33IN6 — CID 110062304

IUPAC2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccc(C/N=C(\N)NC(C)CC)cc1.I
InChIInChI=1S/C18H32N6.HI/c1-5-13(3)23-17(19)21-11-15-7-9-16(10-8-15)12-22-18(20)24-14(4)6-2;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,19,21,23)(H3,20,22,24);1H
InChIKeyBFPNZQGCPUBTGQ-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.71
Rot. Bonds8

About 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide

2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide (PubChem CID 110062304) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
PubChem CID110062304
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC Name2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccc(C/N=C(\N)NC(C)CC)cc1.I
InChIInChI=1S/C18H32N6.HI/c1-5-13(3)23-17(19)21-11-15-7-9-16(10-8-15)12-22-18(20)24-14(4)6-2;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,19,21,23)(H3,20,22,24);1H
InChIKeyBFPNZQGCPUBTGQ-UHFFFAOYSA-N
XLogP2.71
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
CID 110919823
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
1-butan-2-yl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110921087
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111036143
2-[(4-fluorophenyl)methyl]-1-propan-2-ylguanidine
CID 62363934
2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
CID 130557169
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 110930511

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide (CID 110062304) is 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide is CCC(C)N/C(N)=N/Cc1ccc(C/N=C(\N)NC(C)CC)cc1.I.
What is the InChIKey of 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide?
The InChIKey is BFPNZQGCPUBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-5-13(3)23-17(19)21-11-15-7-9-16(10-8-15)12-22-18(20)24-14(4)6-2;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H3,19,21,23)(H3,20,22,24);1H.
What are the key properties of 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide?
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 110062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).