1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea

C24H40N8O3 — CID 156758581

IUPAC1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-4-2-3-5-9-15-32-16-10-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33)
InChIKeyKHPCXQUTYUWQPF-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.27
Rot. Bonds9

About 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea

1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea (PubChem CID 156758581) has the molecular formula C24H40N8O3 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea
PubChem CID156758581
Molecular FormulaC24H40N8O3
Molecular Weight488.64 g/mol
Exact Mass488.32
IUPAC Name1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCCCN1CCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-4-2-3-5-9-15-32-16-10-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33)
InChIKeyKHPCXQUTYUWQPF-UHFFFAOYSA-N
XLogP2.27
TPSA159.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.27
H-Bond Donors ≤ 55
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'}

Analyze 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea with MolForge

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Related Compounds

N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
N-[[(2-ethoxybenzyl)amino](imino)methyl]-N''-methylurea
CID 9878197
1-Methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514753
1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylurea
CID 137633856
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-Butyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514750
1-(2-Methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514757
methyl N-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756528
1-[(2-Ethoxyphenyl)methyl]-3-ethylurea
CID 23736588
1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine
CID 72946485
1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine
CID 72946686
1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine
CID 86764503

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea (CID 156758581) is 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCCCCCN1CCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea?
The InChIKey is KHPCXQUTYUWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-4-2-3-5-9-15-32-16-10-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33).
What are the key properties of 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea?
1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea has a molecular weight of 488.64 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).