1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea

C21H42N8O2 — CID 156758600

IUPAC1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C21H42N8O2/c1-24-20(30)27-18(22)25-14-10-6-2-4-8-12-16-29-17-13-9-5-3-7-11-15-26-19(23)28-21(29)31/h2-17H2,1H3,(H3,23,26,28,31)(H4,22,24,25,27,30)
InChIKeyMFPRZYJZMSHFPK-UHFFFAOYSA-N
MW438.62 g/mol
LogP2.25
Rot. Bonds9

About 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea

1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea (PubChem CID 156758600) has the molecular formula C21H42N8O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea
PubChem CID156758600
Molecular FormulaC21H42N8O2
Molecular Weight438.62 g/mol
Exact Mass438.34
IUPAC Name1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O
InChIInChI=1S/C21H42N8O2/c1-24-20(30)27-18(22)25-14-10-6-2-4-8-12-16-29-17-13-9-5-3-7-11-15-26-19(23)28-21(29)31/h2-17H2,1H3,(H3,23,26,28,31)(H4,22,24,25,27,30)
InChIKeyMFPRZYJZMSHFPK-UHFFFAOYSA-N
XLogP2.25
TPSA150.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea (CID 156758600) is 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCCCCCN1CCCCCCCC/N=C(/N)NC1=O.
What is the InChIKey of 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea?
The InChIKey is MFPRZYJZMSHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N8O2/c1-24-20(30)27-18(22)25-14-10-6-2-4-8-12-16-29-17-13-9-5-3-7-11-15-26-19(23)28-21(29)31/h2-17H2,1H3,(H3,23,26,28,31)(H4,22,24,25,27,30).
What are the key properties of 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea?
1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea has a molecular weight of 438.62 g/mol, XLogP of 2.25, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).