N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C18H35N5O — CID 111919867

IUPACN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C18H35N5O/c1-18(2,3)16(24)20-10-11-21-17(19-4)22-14-9-12-23(13-14)15-7-5-6-8-15/h14-15H,5-13H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyXINYJURRHDFUPB-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.33
Rot. Bonds5

About N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111919867) has the molecular formula C18H35N5O and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111919867
Molecular FormulaC18H35N5O
Molecular Weight337.51 g/mol
Exact Mass337.28
IUPAC NameN-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C18H35N5O/c1-18(2,3)16(24)20-10-11-21-17(19-4)22-14-9-12-23(13-14)15-7-5-6-8-15/h14-15H,5-13H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyXINYJURRHDFUPB-UHFFFAOYSA-N
XLogP1.33
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.33
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'}

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Related Compounds

N-[2-[[N-(1-cyclohexylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111998479
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111918757
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111919902
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150604
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111919185
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111919184
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158534
1-(cyclohex-3-en-1-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 119150662

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111919867) is N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)NC1CCN(C2CCCC2)C1.
What is the InChIKey of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is XINYJURRHDFUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O/c1-18(2,3)16(24)20-10-11-21-17(19-4)22-14-9-12-23(13-14)15-7-5-6-8-15/h14-15H,5-13H2,1-4H3,(H,20,24)(H2,19,21,22).
What are the key properties of N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 337.51 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111919867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).