1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea

C21H27ClN4O3 — CID 35930615

IUPAC1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea
SMILESO=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O3/c22-17-4-2-1-3-16(17)19(28)26-25-18(27)5-6-23-20(29)24-21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15H,5-12H2,(H,25,27)(H,26,28)(H2,23,24,29)
InChIKeyWGQQZOJISKRAEA-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.76
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea

1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea (PubChem CID 35930615) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea
PubChem CID35930615
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea
SMILESO=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O3/c22-17-4-2-1-3-16(17)19(28)26-25-18(27)5-6-23-20(29)24-21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15H,5-12H2,(H,25,27)(H,26,28)(H2,23,24,29)
InChIKeyWGQQZOJISKRAEA-UHFFFAOYSA-N
XLogP2.76
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 55780167
3-(1-adamantylcarbamoylamino)-N-(4-fluorophenyl)propanamide
CID 26915513
2-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
CID 55807245
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108896104
3-(1-adamantylcarbamoylamino)-N-(2-phenylpyrimidin-5-yl)propanamide
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N-(1-adamantyl)-4-oxo-4-[2-[4-oxo-4-(N-phenylanilino)butanoyl]hydrazinyl]butanamide
CID 3992740
4-[(1-adamantylcarbamoylamino)methyl]-N-(2-chlorophenyl)piperidine-1-carboxamide
CID 69082258
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
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methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4511035
1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea
CID 4179445
N-[2-(1-adamantylamino)-2-oxoethyl]-2-sulfanylbenzamide
CID 86278018

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea (CID 35930615) is 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea is O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea?
The InChIKey is WGQQZOJISKRAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c22-17-4-2-1-3-16(17)19(28)26-25-18(27)5-6-23-20(29)24-21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15H,5-12H2,(H,25,27)(H,26,28)(H2,23,24,29).
What are the key properties of 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea?
1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea has a molecular weight of 418.93 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[2-(2-chlorobenzoyl)hydrazinyl]-3-oxopropyl]urea is sourced from PubChem (CID 35930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).