1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea

C24H30N8O2 — CID 169343891

IUPAC1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea
SMILESCC(CNC(=O)Nc1cccc(NC=C(C#N)c2nn[nH]n2)c1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N8O2/c1-15(34-24-9-16-5-17(10-24)7-18(6-16)11-24)13-27-23(33)28-21-4-2-3-20(8-21)26-14-19(12-25)22-29-31-32-30-22/h2-4,8,14-18,26H,5-7,9-11,13H2,1H3,(H2,27,28,33)(H,29,30,31,32)
InChIKeyVAKDMDMBZDFVLG-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.67
Rot. Bonds8

About 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea

1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea (PubChem CID 169343891) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea
PubChem CID169343891
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea
SMILESCC(CNC(=O)Nc1cccc(NC=C(C#N)c2nn[nH]n2)c1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N8O2/c1-15(34-24-9-16-5-17(10-24)7-18(6-16)11-24)13-27-23(33)28-21-4-2-3-20(8-21)26-14-19(12-25)22-29-31-32-30-22/h2-4,8,14-18,26H,5-7,9-11,13H2,1H3,(H2,27,28,33)(H,29,30,31,32)
InChIKeyVAKDMDMBZDFVLG-UHFFFAOYSA-N
XLogP3.67
TPSA140.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea with MolForge

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Related Compounds

N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
CID 169344492
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
CID 7357059
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345998
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169344301
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea?
The IUPAC name of 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea (CID 169343891) is 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea?
The canonical SMILES for 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea is CC(CNC(=O)Nc1cccc(NC=C(C#N)c2nn[nH]n2)c1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea?
The InChIKey is VAKDMDMBZDFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-15(34-24-9-16-5-17(10-24)7-18(6-16)11-24)13-27-23(33)28-21-4-2-3-20(8-21)26-14-19(12-25)22-29-31-32-30-22/h2-4,8,14-18,26H,5-7,9-11,13H2,1H3,(H2,27,28,33)(H,29,30,31,32).
What are the key properties of 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea?
1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea has a molecular weight of 462.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea is sourced from PubChem (CID 169343891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).