2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine

C22H41N5O2 — CID 162252058

IUPAC2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine
SMILESC=C1NCCCCCCCC(=O)NC(CC)(CC)C(=O)C[C@H]1CCCN=C(N)N
InChIInChI=1S/C22H41N5O2/c1-4-22(5-2)19(28)16-18(12-11-15-26-21(23)24)17(3)25-14-10-8-6-7-9-13-20(29)27-22/h18,25H,3-16H2,1-2H3,(H,27,29)(H4,23,24,26)/t18-/m1/s1
InChIKeyDWIPCYZKWFYNFI-GOSISDBHSA-N
MW407.60 g/mol
LogP2.75
Rot. Bonds6

About 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine

2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine (PubChem CID 162252058) has the molecular formula C22H41N5O2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine
PubChem CID162252058
Molecular FormulaC22H41N5O2
Molecular Weight407.60 g/mol
Exact Mass407.33
IUPAC Name2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine
SMILESC=C1NCCCCCCCC(=O)NC(CC)(CC)C(=O)C[C@H]1CCCN=C(N)N
InChIInChI=1S/C22H41N5O2/c1-4-22(5-2)19(28)16-18(12-11-15-26-21(23)24)17(3)25-14-10-8-6-7-9-13-20(29)27-22/h18,25H,3-16H2,1-2H3,(H,27,29)(H4,23,24,26)/t18-/m1/s1
InChIKeyDWIPCYZKWFYNFI-GOSISDBHSA-N
XLogP2.75
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 52.75
H-Bond Donors ≤ 54
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 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine (CID 162252058) is 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine is C=C1NCCCCCCCC(=O)NC(CC)(CC)C(=O)C[C@H]1CCCN=C(N)N.
What is the InChIKey of 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine?
The InChIKey is DWIPCYZKWFYNFI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H41N5O2/c1-4-22(5-2)19(28)16-18(12-11-15-26-21(23)24)17(3)25-14-10-8-6-7-9-13-20(29)27-22/h18,25H,3-16H2,1-2H3,(H,27,29)(H4,23,24,26)/t18-/m1/s1.
What are the key properties of 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine?
2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine has a molecular weight of 407.60 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-6,6-diethyl-2-methylidene-5,8-dioxo-1,7-diazacyclopentadec-3-yl]propyl]guanidine is sourced from PubChem (CID 162252058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).