N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

C21H32N4O2 — CID 51114201

IUPACN-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C
InChIInChI=1S/C21H32N4O2/c1-13(18-12-23-25(3)14(18)2)24-19(26)4-5-22-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h12-13,15-17H,4-11H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyBOKVDKDMNNRONT-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.63
Rot. Bonds6

About N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 51114201) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID51114201
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C
InChIInChI=1S/C21H32N4O2/c1-13(18-12-23-25(3)14(18)2)24-19(26)4-5-22-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h12-13,15-17H,4-11H2,1-3H3,(H,22,27)(H,24,26)
InChIKeyBOKVDKDMNNRONT-UHFFFAOYSA-N
XLogP2.63
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 51114201) is N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is Cc1c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C.
What is the InChIKey of N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is BOKVDKDMNNRONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-13(18-12-23-25(3)14(18)2)24-19(26)4-5-22-20(27)21-9-15-6-16(10-21)8-17(7-15)11-21/h12-13,15-17H,4-11H2,1-3H3,(H,22,27)(H,24,26).
What are the key properties of N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 51114201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).