2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine

C18H27N5O — CID 135464159

IUPAC2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIInChI=1S/C18H27N5O/c1-4-5-6-9-20-18(19)23-22-12-14-11-21-17-8-7-15(10-16(14)17)24-13(2)3/h7-8,10-13,21H,4-6,9H2,1-3H3,(H3,19,20,23)/b22-12+
InChIKeyBAEVWIQCZILKBE-WSDLNYQXSA-N
MW329.45 g/mol
LogP3.38
Rot. Bonds8

About 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine

2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 135464159) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID135464159
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIInChI=1S/C18H27N5O/c1-4-5-6-9-20-18(19)23-22-12-14-11-21-17-8-7-15(10-16(14)17)24-13(2)3/h7-8,10-13,21H,4-6,9H2,1-3H3,(H3,19,20,23)/b22-12+
InChIKeyBAEVWIQCZILKBE-WSDLNYQXSA-N
XLogP3.38
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.38
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922861
1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
CID 142998044
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864
1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
CID 135462953
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922971

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine (CID 135464159) is 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine is CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12.
What is the InChIKey of 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is BAEVWIQCZILKBE-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-5-6-9-20-18(19)23-22-12-14-11-21-17-8-7-15(10-16(14)17)24-13(2)3/h7-8,10-13,21H,4-6,9H2,1-3H3,(H3,19,20,23)/b22-12+.
What are the key properties of 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine?
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 329.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 135464159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).