1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea

C18H38N8O4 — CID 88789459

IUPAC1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)N/C(N)=N/CCCCCC/N=C(\N)NC(=O)NCCOCC
InChIInChI=1S/C18H38N8O4/c1-3-29-13-11-23-17(27)25-15(19)21-9-7-5-6-8-10-22-16(20)26-18(28)24-12-14-30-4-2/h3-14H2,1-2H3,(H4,19,21,23,25,27)(H4,20,22,24,26,28)
InChIKeyZLFBALFABCAQRU-UHFFFAOYSA-N
MW430.55 g/mol
LogP-0.15
Rot. Bonds15

About 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea

1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea (PubChem CID 88789459) has the molecular formula C18H38N8O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea.

Molecular Properties

Compound Name1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea
PubChem CID88789459
Molecular FormulaC18H38N8O4
Molecular Weight430.55 g/mol
Exact Mass430.30
IUPAC Name1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)N/C(N)=N/CCCCCC/N=C(\N)NC(=O)NCCOCC
InChIInChI=1S/C18H38N8O4/c1-3-29-13-11-23-17(27)25-15(19)21-9-7-5-6-8-10-22-16(20)26-18(28)24-12-14-30-4-2/h3-14H2,1-2H3,(H4,19,21,23,25,27)(H4,20,22,24,26,28)
InChIKeyZLFBALFABCAQRU-UHFFFAOYSA-N
XLogP-0.15
TPSA177.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
(N'-hexylcarbamimidoyl)urea
CID 87601330
N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 54273169
1-(2-cycloheptyloxyethyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111575872
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
CID 101236265

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea?
The IUPAC name of 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea (CID 88789459) is 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea.
What is the SMILES notation for 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea?
The canonical SMILES for 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea is CCOCCNC(=O)N/C(N)=N/CCCCCC/N=C(\N)NC(=O)NCCOCC.
What is the InChIKey of 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea?
The InChIKey is ZLFBALFABCAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N8O4/c1-3-29-13-11-23-17(27)25-15(19)21-9-7-5-6-8-10-22-16(20)26-18(28)24-12-14-30-4-2/h3-14H2,1-2H3,(H4,19,21,23,25,27)(H4,20,22,24,26,28).
What are the key properties of 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea?
1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea has a molecular weight of 430.55 g/mol, XLogP of -0.15, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]hexyl]carbamimidoyl]-3-(2-ethoxyethyl)urea is sourced from PubChem (CID 88789459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).