N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide

C21H31N5O — CID 111974360

IUPACN-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C21H31N5O/c1-3-22-21(23-11-4-5-20(27)26-17-7-8-17)24-12-10-16-14-25-19-13-15(2)6-9-18(16)19/h6,9,13-14,17,25H,3-5,7-8,10-12H2,1-2H3,(H,26,27)(H2,22,23,24)
InChIKeyKODLWWZCCSDRDN-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.63
Rot. Bonds9

About N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide

N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide (PubChem CID 111974360) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
PubChem CID111974360
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C21H31N5O/c1-3-22-21(23-11-4-5-20(27)26-17-7-8-17)24-12-10-16-14-25-19-13-15(2)6-9-18(16)19/h6,9,13-14,17,25H,3-5,7-8,10-12H2,1-2H3,(H,26,27)(H2,22,23,24)
InChIKeyKODLWWZCCSDRDN-UHFFFAOYSA-N
XLogP2.63
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
CID 111973267
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
CID 111973824
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
N-cyclopropyl-2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]acetamide
CID 111887809
propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
CID 111973770
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974393
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111973968
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
CID 111135367
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide (CID 111974360) is N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)NC1CC1)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide?
The InChIKey is KODLWWZCCSDRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-3-22-21(23-11-4-5-20(27)26-17-7-8-17)24-12-10-16-14-25-19-13-15(2)6-9-18(16)19/h6,9,13-14,17,25H,3-5,7-8,10-12H2,1-2H3,(H,26,27)(H2,22,23,24).
What are the key properties of N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide?
N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide has a molecular weight of 369.51 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide is sourced from PubChem (CID 111974360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).