1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C22H34N6S — CID 111012481

IUPAC1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCNc1ccccn1
InChIInChI=1S/C22H34N6S/c1-2-23-22(26-14-6-5-13-25-21-11-3-4-12-24-21)27-18-19(20-10-9-17-29-20)28-15-7-8-16-28/h3-4,9-12,17,19H,2,5-8,13-16,18H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyCJHDIOXAHSXXAG-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.73
Rot. Bonds11

About 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012481) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012481
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Name1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCNc1ccccn1
InChIInChI=1S/C22H34N6S/c1-2-23-22(26-14-6-5-13-25-21-11-3-4-12-24-21)27-18-19(20-10-9-17-29-20)28-15-7-8-16-28/h3-4,9-12,17,19H,2,5-8,13-16,18H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyCJHDIOXAHSXXAG-UHFFFAOYSA-N
XLogP3.73
TPSA64.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111322301
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011911
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191306
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012308
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111011717
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012481) is 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is CJHDIOXAHSXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6S/c1-2-23-22(26-14-6-5-13-25-21-11-3-4-12-24-21)27-18-19(20-10-9-17-29-20)28-15-7-8-16-28/h3-4,9-12,17,19H,2,5-8,13-16,18H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 414.62 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).