2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide

C16H32N4OS — CID 111628308

IUPAC2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)CC1CCCC1
InChIInChI=1S/C16H32N4OS/c1-17-16(19-9-5-6-12-22-2)20-11-10-18-15(21)13-14-7-3-4-8-14/h14H,3-13H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyRMHFENZOURQMQP-UHFFFAOYSA-N
MW328.53 g/mol
LogP1.99
Rot. Bonds10

About 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide

2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111628308) has the molecular formula C16H32N4OS and a molecular weight of 328.53 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
PubChem CID111628308
Molecular FormulaC16H32N4OS
Molecular Weight328.53 g/mol
Exact Mass328.23
IUPAC Name2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)CC1CCCC1
InChIInChI=1S/C16H32N4OS/c1-17-16(19-9-5-6-12-22-2)20-11-10-18-15(21)13-14-7-3-4-8-14/h14H,3-13H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyRMHFENZOURQMQP-UHFFFAOYSA-N
XLogP1.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 51.99
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

1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
2-cyclopentyl-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111870072
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
2-cyclopentyl-N-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111392658
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111407116
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449
2-cyclohexyl-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]acetamide
CID 111127424
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
2-cyclohexyl-N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111248352
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide (CID 111628308) is 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide is C/N=C(\NCCCCSC)NCCNC(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is RMHFENZOURQMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4OS/c1-17-16(19-9-5-6-12-22-2)20-11-10-18-15(21)13-14-7-3-4-8-14/h14H,3-13H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide?
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 328.53 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111628308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).