1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine

C23H45N7O — CID 44597279

IUPAC1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
SMILESN/C1=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC2CC2)C(=O)N1
InChIInChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31)
InChIKeyHCDTZIJVNOVZON-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.32
Rot. Bonds11

About 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine

1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine (PubChem CID 44597279) has the molecular formula C23H45N7O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine.

Molecular Properties

Compound Name1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
PubChem CID44597279
Molecular FormulaC23H45N7O
Molecular Weight435.66 g/mol
Exact Mass435.37
IUPAC Name1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
SMILESN/C1=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC2CC2)C(=O)N1
InChIInChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31)
InChIKeyHCDTZIJVNOVZON-UHFFFAOYSA-N
XLogP3.32
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.32
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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Related Compounds

1,3-bis(8-carbamimidamidooctyl)-1,3-bis({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})urea
CID 132015240
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168274521
1,1,3-tris[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168276972
2-[6-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-ethylguanidine
CID 117763132
1,3-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-1,3-bis[6-(diaminomethylideneamino)hexyl]urea
CID 132015226
1,3-bis[10-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]decyl]-1,3-bis[10-(diaminomethylideneamino)decyl]urea
CID 132015246
2-[6-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine
CID 136962319
1-[8-(4-Imino-2-oxo-1,3,5-triazacyclotridec-1-yl)octyl]-3-prop-2-ynyl-guanidine
CID 135867794
1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155511979
1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155521962
1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
CID 155523273
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155535027

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine?
The IUPAC name of 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine (CID 44597279) is 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine.
What is the SMILES notation for 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine?
The canonical SMILES for 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine is N/C1=N/CCCCCCCCN(CCCCCCCCN/C(N)=N/CC2CC2)C(=O)N1.
What is the InChIKey of 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine?
The InChIKey is HCDTZIJVNOVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31).
What are the key properties of 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine?
1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine has a molecular weight of 435.66 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine is sourced from PubChem (CID 44597279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).