2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide

C23H30Cl2N4O2 — CID 69083410

IUPAC2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCN1C(=O)Nc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30Cl2N4O2/c24-17-3-4-20(19(25)9-17)27-22(31)29-5-1-2-18(29)13-26-21(30)28-23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,27,31)(H2,26,28,30)
InChIKeyALJOHZIOEAUWBP-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.26
Rot. Bonds4

About 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide

2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide (PubChem CID 69083410) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide
PubChem CID69083410
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Name2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCN1C(=O)Nc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30Cl2N4O2/c24-17-3-4-20(19(25)9-17)27-22(31)29-5-1-2-18(29)13-26-21(30)28-23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,27,31)(H2,26,28,30)
InChIKeyALJOHZIOEAUWBP-UHFFFAOYSA-N
XLogP5.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide (CID 69083410) is 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide is O=C(NCC1CCCN1C(=O)Nc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is ALJOHZIOEAUWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2/c24-17-3-4-20(19(25)9-17)27-22(31)29-5-1-2-18(29)13-26-21(30)28-23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,27,31)(H2,26,28,30).
What are the key properties of 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide?
2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 69083410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).