N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide

C16H33N5O2 — CID 163677187

IUPACN-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN/C(N)=N/CCCCCCN(C)[C@H](C)C(C)=O
InChIInChI=1S/C16H33N5O2/c1-13(14(2)22)21(4)12-8-6-5-7-9-19-16(17)20-11-10-18-15(3)23/h13H,5-12H2,1-4H3,(H,18,23)(H3,17,19,20)/t13-/m1/s1
InChIKeyJHRJSUJVVZQMSX-CYBMUJFWSA-N
MW327.47 g/mol
LogP0.50
Rot. Bonds12

About N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide

N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide (PubChem CID 163677187) has the molecular formula C16H33N5O2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide
PubChem CID163677187
Molecular FormulaC16H33N5O2
Molecular Weight327.47 g/mol
Exact Mass327.26
IUPAC NameN-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN/C(N)=N/CCCCCCN(C)[C@H](C)C(C)=O
InChIInChI=1S/C16H33N5O2/c1-13(14(2)22)21(4)12-8-6-5-7-9-19-16(17)20-11-10-18-15(3)23/h13H,5-12H2,1-4H3,(H,18,23)(H3,17,19,20)/t13-/m1/s1
InChIKeyJHRJSUJVVZQMSX-CYBMUJFWSA-N
XLogP0.50
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide (CID 163677187) is N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide is CC(=O)NCCN/C(N)=N/CCCCCCN(C)[C@H](C)C(C)=O.
What is the InChIKey of N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is JHRJSUJVVZQMSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H33N5O2/c1-13(14(2)22)21(4)12-8-6-5-7-9-19-16(17)20-11-10-18-15(3)23/h13H,5-12H2,1-4H3,(H,18,23)(H3,17,19,20)/t13-/m1/s1.
What are the key properties of N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide?
N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 327.47 g/mol, XLogP of 0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[6-[methyl-[(2R)-3-oxobutan-2-yl]amino]hexyl]carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 163677187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).